2-methoxy-N-(1-{7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

• ChemBase编号: 464445
• 分子式: C24H37N5O3
• 平均质量: 443.58228
• 单一同位素质量: 443.28964007
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1C)OC)C)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)OC)CC(C)C
• InChI: InChI=1S/C24H37N5O3/c1-16(2)11-20(25-23(30)15-31-5)24-27-26-22-7-8-28(9-10-29(22)24)14-19-12-18(4)21(32-6)13-17(19)3/h12-13,16,20H,7-11,14-15H2,1-6H3,(H,25,30)
• InChIKey: XMCXPJUZBLEMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(1-{7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC传统名: 2-methoxy-N-(1-{7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: 2-methoxy-N-{1-[7-(4-methoxy-2,5-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.489698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07204353
• LogD (pH = 7.4): 1.824966
• Log P: 2.4582303
• 摩尔折射率: 127.7491 cm^3
• 极化性: 48.386112 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.69
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6