methyl 7-oxo-9-(3-phenylpropoxy)-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 357180
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(nccc3)ccc1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C30H31N3O4/c1-36-30(35)29-26-14-16-32(21-23-11-5-13-25-24(23)12-6-15-31-25)17-18-33(26)28(34)20-27(29)37-19-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-13,15,20H,7,10,14,16-19,21H2,1H3
• InChIKey: CSXMRLOBARIUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(3-phenylpropoxy)-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(3-phenylpropoxy)-3-(quinolin-5-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-phenylpropoxy)-3-(5-quinolinylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.297979
• LogD (pH = 7.4): 3.0710118
• Log P: 3.860808
• 摩尔折射率: 144.8423 cm^3
• 极化性: 56.345562 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.23
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8