N-(2-hydroxyethyl)-2-[(3-methoxyphenyl)amino]-N-(1,3-thiazol-2-ylmethyl)butanamide

• ChemBase编号: 483314
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: C(=O)(N(Cc1nccs1)CCO)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: OCCN(C(=O)C(Nc1cccc(c1)OC)CC)Cc1nccs1
• InChI: InChI=1S/C17H23N3O3S/c1-3-15(19-13-5-4-6-14(11-13)23-2)17(22)20(8-9-21)12-16-18-7-10-24-16/h4-7,10-11,15,19,21H,3,8-9,12H2,1-2H3
• InChIKey: AQUVYUAYYHGWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-[(3-methoxyphenyl)amino]-N-(1,3-thiazol-2-ylmethyl)butanamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-[(3-methoxyphenyl)amino]-N-(1,3-thiazol-2-ylmethyl)butanamide
• 别名: N-(2-hydroxyethyl)-2-[(3-methoxyphenyl)amino]-N-(1,3-thiazol-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.573274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2640188
• LogD (pH = 7.4): 1.2643582
• Log P: 1.2643625
• 摩尔折射率: 94.8734 cm^3
• 极化性: 36.108143 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.2
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 9