N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 775520
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(Cc1c(c(OC)ccc1)OCC)C)c2
• Canonical SMILES: CCOc1c(cccc1OC)CN(C(=O)c1ccc2c(c1)ncn2C)C
• InChI: InChI=1S/C20H23N3O3/c1-5-26-19-15(7-6-8-18(19)25-4)12-22(2)20(24)14-9-10-17-16(11-14)21-13-23(17)3/h6-11,13H,5,12H2,1-4H3
• InChIKey: LRQUIRKROWZLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,1-dimethyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-ethoxy-3-methoxybenzyl)-N,1-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4762769
• LogD (pH = 7.4): 2.5461214
• Log P: 2.547111
• 摩尔折射率: 101.0246 cm^3
• 极化性: 39.3911 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.23
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6