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

• ChemBase编号: 330614
• 分子式: C20H17ClN2O4
• 平均质量: 384.81298
• 单一同位素质量: 384.08768471
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ncc(cc3)Cl)O)OCC2)c(occ1)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H17ClN2O4/c1-12-16(4-6-26-12)20(25)23-5-7-27-19-14(11-23)8-13(9-18(19)24)17-3-2-15(21)10-22-17/h2-4,6,8-10,24H,5,7,11H2,1H3
• InChIKey: WQCCFICAVHSJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(2-methylfuran-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(2-methylfuran-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(2-methyl-3-furoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1216989
• LogD (pH = 7.4): 3.1184092
• Log P: 3.1222045
• 摩尔折射率: 101.0927 cm^3
• 极化性: 39.40822 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.02
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2