N-{[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide

• ChemBase编号: 849627
• 分子式: C28H37ClN4O3
• 平均质量: 513.07138
• 单一同位素质量: 512.25541874
• SMILES: c1(c(CN(C(=O)C2OCCC2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)Cl)N1CCCCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)CCCN1CCCC1=O)N1CCCCCC1
• InChI: InChI=1S/C28H37ClN4O3/c29-23-11-10-21-18-22(27(30-24(21)19-23)32-12-3-1-2-4-13-32)20-33(28(35)25-8-6-17-36-25)16-7-15-31-14-5-9-26(31)34/h10-11,18-19,25H,1-9,12-17,20H2
• InChIKey: GDWIUMBNEZXCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-chloro-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.907658
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8237271
• LogD (pH = 7.4): 3.8760946
• Log P: 3.8768063
• 摩尔折射率: 142.8738 cm^3
• 极化性: 55.850433 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.52
• LOG S: -4.85
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8