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

• ChemBase编号: 713142
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC1COCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CC1COCC1
• InChI: InChI=1S/C19H21ClN2O3/c20-16-1-2-17(21-9-16)14-7-15-11-22(10-13-3-5-24-12-13)4-6-25-19(15)18(23)8-14/h1-2,7-9,13,23H,3-6,10-12H2
• InChIKey: MWJSXXUTLPPWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(tetrahydrofuran-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.477026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26353267
• LogD (pH = 7.4): 2.0218139
• Log P: 2.5460649
• 摩尔折射率: 97.0816 cm^3
• 极化性: 39.022953 Å^3
• 极化表面积: 54.82 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: 1
• Log P: 1.87
• LOG S: -2.42
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3