N-(2-hydroxyethyl)-3-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide

• ChemBase编号: 850846
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1c(scc1)CN(C(=O)CCc1ccncc1)CCO
• Canonical SMILES: OCCN(C(=O)CCc1ccncc1)Cc1nccs1
• InChI: InChI=1S/C14H17N3O2S/c18-9-8-17(11-13-16-7-10-20-13)14(19)2-1-12-3-5-15-6-4-12/h3-7,10,18H,1-2,8-9,11H2
• InChIKey: OTSJWEIXIYSJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• 别名: N-(2-hydroxyethyl)-3-pyridin-4-yl-N-(1,3-thiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12787095
• LogD (pH = 7.4): 0.24288678
• Log P: 0.2446302
• 摩尔折射率: 76.8656 cm^3
• 极化性: 29.707417 Å^3
• 极化表面积: 66.32 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: 1.0
• LOG S: -0.88
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7