methyl 3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 339110
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc3c(n1C)cccc3)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H35N5O4/c1-29-21-9-5-4-8-20(21)28-24(29)19-31-13-10-22-26(27(34)35-2)23(18-25(33)32(22)15-14-31)36-17-16-30-11-6-3-7-12-30/h4-5,8-9,18H,3,6-7,10-17,19H2,1-2H3
• InChIKey: CIZMFRIFAVKEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4138088
• LogD (pH = 7.4): 0.20462084
• Log P: 1.6975616
• 摩尔折射率: 140.2477 cm^3
• 极化性: 54.44257 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.21
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7