4-(2-aminopyridine-4-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 325130
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: N1(C(=O)c2cc(ncc2)N)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H19N3O3S/c1-12-2-3-17(27-12)14-8-15-11-23(6-7-26-19(15)16(24)9-14)20(25)13-4-5-22-18(21)10-13/h2-5,8-10,24H,6-7,11H2,1H3,(H2,21,22)
• InChIKey: PNXDUIHKCKULPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-aminopyridine-4-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-aminopyridine-4-carbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-aminoisonicotinoyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8626297
• LogD (pH = 7.4): 2.976065
• Log P: 2.981043
• 摩尔折射率: 105.9569 cm^3
• 极化性: 40.432617 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.57
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2