N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3,4,5-trimethoxybenzamide

• ChemBase编号: 771579
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C25H31NO5/c1-28-22-13-19(14-23(29-2)24(22)30-3)25(27)26(20-9-10-20)15-17-7-11-21(12-8-17)31-16-18-5-4-6-18/h7-8,11-14,18,20H,4-6,9-10,15-16H2,1-3H3
• InChIKey: IHALPMMQDLPLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3,4,5-trimethoxybenzamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3,4,5-trimethoxybenzamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-3,4,5-trimethoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0557365
• LogD (pH = 7.4): 4.0557365
• Log P: 4.0557365
• 摩尔折射率: 119.1494 cm^3
• 极化性: 46.103493 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.66
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7