2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide

• ChemBase编号: 500874
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1nc(c[nH]1)C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C19H25N5O/c1-5-15(19(25)23(4)12-17-20-11-13(3)21-17)24-16-10-8-7-9-14(16)22-18(24)6-2/h7-11,15H,5-6,12H2,1-4H3,(H,20,21)
• InChIKey: VNBGMZFEMXYAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.999536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.15841
• LogD (pH = 7.4): 2.2931406
• Log P: 2.327
• 摩尔折射率: 97.1368 cm^3
• 极化性: 38.681232 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.14
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6