2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 533035
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C20H22N4O/c1-14-11-21-10-9-16(14)12-23(2)19(25)13-24-18-6-4-3-5-17(18)22-20(24)15-7-8-15/h3-6,9-11,15H,7-8,12-13H2,1-2H3
• InChIKey: MXWLDEVWKMRWNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8013513
• LogD (pH = 7.4): 2.5088391
• Log P: 2.5246558
• 摩尔折射率: 96.9022 cm^3
• 极化性: 38.40525 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5