2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

• ChemBase编号: 607364
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H26N4OS/c1-12(2)17-19-10-11-22(17)13(3)18(23)20-9-8-16-21-14-6-4-5-7-15(14)24-16/h10-13H,4-9H2,1-3H3,(H,20,23)
• InChIKey: HPMANIKXNFGVOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1714115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1090732
• LogD (pH = 7.4): 2.927939
• Log P: 3.0605743
• 摩尔折射率: 95.6929 cm^3
• 极化性: 36.859245 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.85
• LOG S: -4.16
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6