N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboxamide

• ChemBase编号: 628024
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(OCCC1)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCCOC(C1)C
• InChI: InChI=1S/C18H24N4O2S/c1-3-15-12-25-17(21-15)10-20-18(23)14-5-6-16(19-9-14)22-7-4-8-24-13(2)11-22/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: VRUPOLFSPMMJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(2-methyl-1,4-oxazepan-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.302814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9941962
• LogD (pH = 7.4): 2.077582
• Log P: 2.0787637
• 摩尔折射率: 99.3434 cm^3
• 极化性: 37.25937 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.26
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5