methyl 6-[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)carbamoyl]pyridine-3-carboxylate

• ChemBase编号: 453827
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: C(=O)(N(Cc1cscc1)C(CO)CC)c1ncc(C(=O)OC)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cn1)C(=O)OC)Cc1cscc1)CO
• InChI: InChI=1S/C17H20N2O4S/c1-3-14(10-20)19(9-12-6-7-24-11-12)16(21)15-5-4-13(8-18-15)17(22)23-2/h4-8,11,14,20H,3,9-10H2,1-2H3
• InChIKey: BRZHPYLLSFDLOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)carbamoyl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)carbamoyl]pyridine-3-carboxylate
• 别名: methyl 6-{[[1-(hydroxymethyl)propyl](3-thienylmethyl)amino]carbonyl}nicotinate

理论计算性质

JChem

• Acid pKa: 15.093678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1968033
• LogD (pH = 7.4): 2.1968036
• Log P: 2.1968036
• 摩尔折射率: 91.3797 cm^3
• 极化性: 34.826427 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.24
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 8