N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,3,4-trimethoxybenzamide

• ChemBase编号: 543294
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C25H31NO5/c1-28-22-14-13-21(23(29-2)24(22)30-3)25(27)26(19-9-10-19)15-17-7-11-20(12-8-17)31-16-18-5-4-6-18/h7-8,11-14,18-19H,4-6,9-10,15-16H2,1-3H3
• InChIKey: ALNMPGPWDHUYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,3,4-trimethoxybenzamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2,3,4-trimethoxybenzamide

理论计算性质

Provided by Chembridge

• LOG S: -4.99
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.08

JChem

• 摩尔折射率: 119.1494 cm^3
• 极化性: 46.10555 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
• 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