1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 628487
• 分子式: C19H18ClN3O4
• 平均质量: 387.81692
• 单一同位素质量: 387.09858375
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3ncc(cc3)Cl)O)OCC2)(CC1)C(=O)N
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H18ClN3O4/c20-13-1-2-14(22-9-13)11-7-12-10-23(5-6-27-16(12)15(24)8-11)18(26)19(3-4-19)17(21)25/h1-2,7-9,24H,3-6,10H2,(H2,21,25)
• InChIKey: GSBYWKLCGAUXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.454207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6482782
• LogD (pH = 7.4): 1.6449887
• Log P: 1.6487838
• 摩尔折射率: 98.1987 cm^3
• 极化性: 39.25925 Å^3
• 极化表面积: 105.75 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: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.32
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 3