N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide

• ChemBase编号: 531521
• 分子式: C29H32ClN3O3
• 平均质量: 506.03568
• 单一同位素质量: 505.21321958
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCN2C(=O)CCC2)cc2c1cc(cc2)Cl)c1cc(ccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)CCCN1CCCC1=O)c1cccc(c1)C
• InChI: InChI=1S/C29H32ClN3O3/c1-20-6-2-7-22(16-20)28-23(17-21-10-11-24(30)18-25(21)31-28)19-33(29(35)26-8-4-15-36-26)14-5-13-32-12-3-9-27(32)34/h2,6-7,10-11,16-18,26H,3-5,8-9,12-15,19H2,1H3
• InChIKey: FMCVZMUZBJPRMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.908016
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.425208
• LogD (pH = 7.4): 4.425859
• Log P: 4.425867
• 摩尔折射率: 141.1941 cm^3
• 极化性: 57.115875 Å^3
• 极化表面积: 62.74 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: 4.96
• LOG S: -4.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8