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

• ChemBase编号: 458192
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1nc2c(cc1)cccc2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C30H29N3O4/c1-36-30(35)29-26-12-13-32(19-23-11-10-20-6-4-5-9-25(20)31-23)14-15-33(26)28(34)18-27(29)37-24-16-21-7-2-3-8-22(21)17-24/h2-11,18,24H,12-17,19H2,1H3
• InChIKey: GCNHTZZHXJFSEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(quinolin-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(quinolin-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(2-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): 2.2755795
• LogD (pH = 7.4): 3.4993777
• Log P: 3.5973666
• 摩尔折射率: 142.6989 cm^3
• 极化性: 55.529934 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.66
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5