3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 854129
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H29N3O4/c24-18-16(11-15-5-1-2-6-17(15)21-18)19(25)23-9-10-27-14-20(26,13-23)12-22-7-3-4-8-22/h11,26H,1-10,12-14H2,(H,21,24)
• InChIKey: ISEFFLXMPDAGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.967448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5636556
• LogD (pH = 7.4): -2.0298529
• Log P: -0.4012015
• 摩尔折射率: 103.6458 cm^3
• 极化性: 39.45469 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.38
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 3