4-methyl-2-(propan-2-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 858457
• 分子式: C17H23N3OS2
• 平均质量: 349.51402
• 单一同位素质量: 349.12825437
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H23N3OS2/c1-9(2)16-19-10(3)14(23-16)15(21)18-11(4)17-20-12-7-5-6-8-13(12)22-17/h9,11H,5-8H2,1-4H3,(H,18,21)
• InChIKey: OUQYFZYYAHQJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.737079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8201458
• LogD (pH = 7.4): 3.820552
• Log P: 3.8205576
• 摩尔折射率: 93.8976 cm^3
• 极化性: 35.72511 Å^3
• 极化表面积: 54.88 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: 4.14
• LOG S: -5.28
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4