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

• ChemBase编号: 359254
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(ccc1OC)cccc3)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C28H32N2O5/c1-33-24-12-11-19-7-3-6-10-21(19)22(24)18-29-14-13-23-27(28(32)34-2)25(35-20-8-4-5-9-20)17-26(31)30(23)16-15-29/h3,6-7,10-12,17,20H,4-5,8-9,13-16,18H2,1-2H3
• InChIKey: XOCFLLKBYFNYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[(2-methoxy-1-naphthyl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.038551
• LogD (pH = 7.4): 2.7924917
• Log P: 3.4319575
• 摩尔折射率: 136.279 cm^3
• 极化性: 53.17375 Å^3
• 极化表面积: 68.31 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.49
• 极化表面积: 70.0 Å^2