2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)butanamide

• ChemBase编号: 738832
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1nccs1)CCO)CC
• Canonical SMILES: OCCN(C(=O)C(n1c(CC)nc2c1cccc2)CC)Cc1nccs1
• InChI: InChI=1S/C19H24N4O2S/c1-3-15(19(25)22(10-11-24)13-18-20-9-12-26-18)23-16-8-6-5-7-14(16)21-17(23)4-2/h5-9,12,15,24H,3-4,10-11,13H2,1-2H3
• InChIKey: LHJAGTVZEJCDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.573335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7424759
• LogD (pH = 7.4): 2.2681437
• Log P: 2.2827904
• 摩尔折射率: 101.0912 cm^3
• 极化性: 40.332436 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.24
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8