3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(1-methyl-1H-1,3-benzodiazol-2-yl)benzamide

• ChemBase编号: 657606
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(nc2c(n1C)cccc2)NC(=O)c1cc(CN2CC=CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CC=CC1)Nc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H20N4O/c1-23-18-10-3-2-9-17(18)21-20(23)22-19(25)16-8-6-7-15(13-16)14-24-11-4-5-12-24/h2-10,13H,11-12,14H2,1H3,(H,21,22,25)
• InChIKey: DKQCKPFQLTZHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(1-methyl-1H-1,3-benzodiazol-2-yl)benzamide
• IUPAC传统名: 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-methyl-1,3-benzodiazol-2-yl)benzamide
• 别名: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(1-methyl-1H-benzimidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.258813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5433004
• LogD (pH = 7.4): 3.189778
• Log P: 3.5564024
• 摩尔折射率: 101.7643 cm^3
• 极化性: 38.815636 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4