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

• ChemBase编号: 759220
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NC(c1nccc(c1)C)C1CC1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-14-8-10-22-17(12-14)21(15-6-7-15)24-20(27)9-11-25-18-5-3-2-4-16(18)23-19(25)13-26/h2-5,8,10,12,15,21,26H,6-7,9,11,13H2,1H3,(H,24,27)
• InChIKey: IAAVLDDRUDFRLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.335126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8890445
• LogD (pH = 7.4): 2.0132334
• Log P: 2.0149539
• 摩尔折射率: 102.173 cm^3
• 极化性: 40.930294 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.02
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7