N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 667995
• 分子式: C31H38FN3O4
• 平均质量: 535.6495232
• 单一同位素质量: 535.28463493
• SMILES: c1(c(CN(C(=O)C2CC(OCC2)(C)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCOC(C1)(C)C)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C31H38FN3O4/c1-31(2)20-24(11-15-39-31)30(36)35(12-10-22-4-7-26(32)8-5-22)21-25-18-23-6-9-27(37-3)19-28(23)33-29(25)34-13-16-38-17-14-34/h4-9,18-19,24H,10-17,20-21H2,1-3H3
• InChIKey: BEYPSIXHTKQCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4203954
• LogD (pH = 7.4): 4.8883247
• Log P: 4.899515
• 摩尔折射率: 150.4647 cm^3
• 极化性: 58.588814 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.79
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7