1-methyl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 395631
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(Cc1c(ccs1)C)Cc1ncccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C21H20N4OS/c1-15-8-10-27-20(15)13-25(12-17-5-3-4-9-22-17)21(26)16-6-7-19-18(11-16)23-14-24(19)2/h3-11,14H,12-13H2,1-2H3
• InChIKey: MOWQNKJLLSGFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4328566
• LogD (pH = 7.4): 3.5190213
• Log P: 3.520221
• 摩尔折射率: 107.2142 cm^3
• 极化性: 41.617012 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: 1.81
• LOG S: -2.19
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5