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

• ChemBase编号: 546783
• 分子式: C27H28N2O7
• 平均质量: 492.52042
• 单一同位素质量: 492.18965125
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1oc(cc1)COC)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H28N2O7/c1-33-16-19-7-8-22(35-19)26(31)28-10-9-21-25(27(32)34-2)23(15-24(30)29(21)12-11-28)36-20-13-17-5-3-4-6-18(17)14-20/h3-8,15,20H,9-14,16H2,1-2H3
• InChIKey: GXHNCAXLANQBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[5-(methoxymethyl)furan-2-carbonyl]-7-oxo-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)-3-[5-(methoxymethyl)furan-2-carbonyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[5-(methoxymethyl)-2-furoyl]-7-oxo-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): 1.5708603
• LogD (pH = 7.4): 1.5708603
• Log P: 1.5708603
• 摩尔折射率: 133.4644 cm^3
• 极化性: 49.69636 Å^3
• 极化表面积: 98.52 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: 0
• Log P: 1.94
• LOG S: -4.58
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5