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

• ChemBase编号: 368955
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H22N4OS/c1-13-17(24-12-19-13)8-10-21(3)18(23)9-11-22-14(2)20-15-6-4-5-7-16(15)22/h4-7,12H,8-11H2,1-3H3
• InChIKey: MHFGKMFOWKCOSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2156137
• LogD (pH = 7.4): 1.8737342
• Log P: 1.897387
• 摩尔折射率: 95.7675 cm^3
• 极化性: 37.784977 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6