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

• ChemBase编号: 741567
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(ncs1)c1ccccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-13(2)18-20-9-10-23(18)14(3)19(24)21-11-16-17(22-12-25-16)15-7-5-4-6-8-15/h4-10,12-14H,11H2,1-3H3,(H,21,24)
• InChIKey: LVXWIJOVYWYKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.767606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.50657
• LogD (pH = 7.4): 3.324675
• Log P: 3.4573007
• 摩尔折射率: 99.2183 cm^3
• 极化性: 39.477146 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: 2.66
• LOG S: -4.06
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6