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

• ChemBase编号: 582454
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)CCn1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H22N4O2S/c1-3-6-17-20-12(2)15(25-17)11-19-16(23)9-10-22-14-8-5-4-7-13(14)21-18(22)24/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: IMOBMBUZHDAWIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.91059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2361856
• LogD (pH = 7.4): 2.2373667
• Log P: 2.237383
• 摩尔折射率: 98.4788 cm^3
• 极化性: 36.935413 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 7