2-(dimethylamino)-N-{3-methyl-1-[7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide

• ChemBase编号: 361247
• 分子式: C24H34N6O4
• 平均质量: 470.56456
• 单一同位素质量: 470.2641536
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCc2n(c(nn2)C(NC(=O)CN(C)C)CC(C)C)CC1
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1coc2c1C(=O)CCC2)NC(=O)CN(C)C)C
• InChI: InChI=1S/C24H34N6O4/c1-15(2)12-17(25-21(32)13-28(3)4)23-27-26-20-8-9-29(10-11-30(20)23)24(33)16-14-34-19-7-5-6-18(31)22(16)19/h14-15,17H,5-13H2,1-4H3,(H,25,32)
• InChIKey: WEAVNUBBXBDBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{3-methyl-1-[7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{3-methyl-1-[7-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-(3-methyl-1-{7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)glycinamide

理论计算性质

JChem

• 摩尔折射率: 129.3218 cm^3
• 极化性: 48.26602 Å^3
• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.177344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7687244
• LogD (pH = 7.4): -0.13102908
• Log P: 0.2234924

Provided by Chembridge

• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.3