N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 756245
• 分子式: C32H32FN3O6
• 平均质量: 573.6113832
• 单一同位素质量: 573.22751398
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(cc2)F)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)F)Cc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C32H32FN3O6/c1-38-26-6-8-28(39-2)23(15-26)16-31(37)36(18-21-3-7-29-30(13-21)42-20-41-29)19-24-14-22-4-5-25(33)17-27(22)34-32(24)35-9-11-40-12-10-35/h3-8,13-15,17H,9-12,16,18-20H2,1-2H3
• InChIKey: ZGEFVEIMSZCHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.696887
• LogD (pH = 7.4): 4.791248
• Log P: 4.7925982
• 摩尔折射率: 154.854 cm^3
• 极化性: 60.32248 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.01
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 7