N'-(3-ethylphenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]butanediamide

• ChemBase编号: 457873
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CCC(=O)Nc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H26N4O2/c1-4-16-8-7-9-17(14-16)23-21(27)12-13-22(28)25(2)15-20-24-18-10-5-6-11-19(18)26(20)3/h5-11,14H,4,12-13,15H2,1-3H3,(H,23,27)
• InChIKey: LCCNPRXVUWKATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]succinamide
• 别名: N'-(3-ethylphenyl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.184561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8484728
• LogD (pH = 7.4): 2.9404716
• Log P: 2.9417922
• 摩尔折射率: 110.8189 cm^3
• 极化性: 43.065563 Å^3
• 极化表面积: 67.23 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: 3.07
• LOG S: -4.58
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7