3,5-dimethyl-N-{3-methyl-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

• ChemBase编号: 608810
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(nco1)C)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ocnc1C)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C25H32N6O3/c1-15(2)10-20(27-24(32)19-12-16(3)11-17(4)13-19)23-29-28-21-6-7-30(8-9-31(21)23)25(33)22-18(5)26-14-34-22/h11-15,20H,6-10H2,1-5H3,(H,27,32)
• InChIKey: JUZJRODPTKIMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{3-methyl-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• IUPAC传统名: 3,5-dimethyl-N-{3-methyl-1-[7-(4-methyl-1,3-oxazole-5-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• 别名: 3,5-dimethyl-N-(3-methyl-1-{7-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.04867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.994004
• LogD (pH = 7.4): 1.9940552
• Log P: 1.9940557
• 摩尔折射率: 131.0105 cm^3
• 极化性: 48.282833 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -6.67
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 5