N-cyclopropyl-3-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide

• ChemBase编号: 512730
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCC(=O)N(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCc1nc2c([nH]1)c(C)c(cc2)C)C1CC1
• InChI: InChI=1S/C23H27N3O2/c1-15-8-11-19-23(16(15)2)25-21(24-19)12-13-22(27)26(18-9-10-18)14-17-6-4-5-7-20(17)28-3/h4-8,11,18H,9-10,12-14H2,1-3H3,(H,24,25)
• InChIKey: TTZLCSXFLBYDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
• 别名: N-cyclopropyl-3-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.414966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2232635
• LogD (pH = 7.4): 3.883214
• Log P: 3.9070501
• 摩尔折射率: 110.2875 cm^3
• 极化性: 43.66772 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.92
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7