N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 702205
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1cnc(s1)CN1CCCC1)C
• InChI: InChI=1S/C19H25N3O2S/c1-21(12-9-16(23)15-7-3-2-4-8-15)19(24)17-13-20-18(25-17)14-22-10-5-6-11-22/h2-4,7-8,13,16,23H,5-6,9-12,14H2,1H3
• InChIKey: IBKIIOBDFUIMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5829344
• LogD (pH = 7.4): 1.5837011
• Log P: 1.636929
• 摩尔折射率: 100.7735 cm^3
• 极化性: 38.54168 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.96
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7