7-(3-chlorophenyl)-4-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 648848
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC1CCNCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CC1CCNCC1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-3-1-2-16(11-19)17-10-18-14-24(13-15-4-6-23-7-5-15)8-9-26-21(18)20(25)12-17/h1-3,10-12,15,23,25H,4-9,13-14H2
• InChIKey: YNRYEXLSGBWLPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.436728
• LogD (pH = 7.4): -0.1257384
• Log P: 2.7472847
• 摩尔折射率: 105.9912 cm^3
• 极化性: 42.594135 Å^3
• 极化表面积: 44.73 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: 3.44
• LOG S: -3.85
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3