N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide

• ChemBase编号: 384771
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)CCc1scnc1C
• InChI: InChI=1S/C17H20N4OS/c1-12-15(23-11-18-12)8-9-17(22)20(2)10-16-19-13-6-4-5-7-14(13)21(16)3/h4-7,11H,8-10H2,1-3H3
• InChIKey: XCEUAUOEVONIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• IUPAC传统名: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8324957
• LogD (pH = 7.4): 1.9248236
• Log P: 1.9261485
• 摩尔折射率: 91.067 cm^3
• 极化性: 35.940903 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: 2.07
• LOG S: -3.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5