2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 398437
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2cc(C(=O)N)ccn2)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1nccc(c1)C(=O)N
• 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)18-10-13(20(21)25)4-5-22-18/h2-5,8-10,24H,6-7,11H2,1H3,(H2,21,25)
• InChIKey: WFPMOJSEOPJXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-4-carboxamide
• 别名: 2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 9.521235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4126174
• LogD (pH = 7.4): 3.4666271
• Log P: 3.470661
• 摩尔折射率: 105.8917 cm^3
• 极化性: 40.431465 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3