N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-4-(morpholin-4-yl)benzamide

• ChemBase编号: 487225
• 分子式: C29H31FN2O4
• 平均质量: 490.5658432
• 单一同位素质量: 490.2267857
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(C1CC1)Cc1cc(c(OCc2ccc(F)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CN(C(=O)c1ccc(cc1)N1CCOCC1)C1CC1
• InChI: InChI=1S/C29H31FN2O4/c1-34-28-18-22(4-13-27(28)36-20-21-2-7-24(30)8-3-21)19-32(26-11-12-26)29(33)23-5-9-25(10-6-23)31-14-16-35-17-15-31/h2-10,13,18,26H,11-12,14-17,19-20H2,1H3
• InChIKey: LTQFSYHJOFKVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-4-(morpholin-4-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-4-(morpholin-4-yl)benzamide
• 别名: N-cyclopropyl-N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-4-(4-morpholinyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9026504
• LogD (pH = 7.4): 4.902652
• Log P: 4.902652
• 摩尔折射率: 138.0121 cm^3
• 极化性: 52.142582 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.83
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8