5-chloro-N-[3-methoxy-4-(3-methylbutanamido)phenyl]pyridine-2-carboxamide

• ChemBase编号: 710022
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: C(=O)(Nc1cc(c(NC(=O)CC(C)C)cc1)OC)c1ncc(cc1)Cl
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-11(2)8-17(23)22-14-7-5-13(9-16(14)25-3)21-18(24)15-6-4-12(19)10-20-15/h4-7,9-11H,8H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: PYBSDRUONRQMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[3-methoxy-4-(3-methylbutanamido)phenyl]pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-[3-methoxy-4-(3-methylbutanamido)phenyl]pyridine-2-carboxamide
• 别名: 5-chloro-N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.828364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3495157
• LogD (pH = 7.4): 3.3495004
• Log P: 3.349516
• 摩尔折射率: 98.9701 cm^3
• 极化性: 36.885902 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.32
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6