N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 394091
• 分子式: C27H30ClN5O3
• 平均质量: 508.0118
• 单一同位素质量: 507.20371753
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C27H30ClN5O3/c1-19-14-20(2)33(30-19)8-7-26(34)32(18-24-4-3-11-36-24)17-22-15-21-5-6-23(28)16-25(21)29-27(22)31-9-12-35-13-10-31/h3-6,11,14-16H,7-10,12-13,17-18H2,1-2H3
• InChIKey: HWXQWQYXBIGCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7912748
• LogD (pH = 7.4): 3.8416579
• Log P: 3.8423362
• 摩尔折射率: 151.261 cm^3
• 极化性: 54.070427 Å^3
• 极化表面积: 76.63 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: 6
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.36
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8