3-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 455679
• 分子式: C24H30N6O4
• 平均质量: 466.5328
• 单一同位素质量: 466.23285347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1nc3c(n1)cccc3)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C24H30N6O4/c1-16(2)8-10-25-24(33)23-19-9-11-28(12-13-29(19)21(31)14-20(23)34-3)22(32)15-30-26-17-6-4-5-7-18(17)27-30/h4-7,14,16H,8-13,15H2,1-3H3,(H,25,33)
• InChIKey: OWADAVAFIUWOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[2-(1,2,3-benzotriazol-2-yl)acetyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2H-1,2,3-benzotriazol-2-ylacetyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.163968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58420616
• LogD (pH = 7.4): 0.5842078
• Log P: 0.58420783
• 摩尔折射率: 140.0201 cm^3
• 极化性: 49.30947 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.65
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 5