7-(3-chlorophenyl)-4-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 730798
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-23-7-5-19(6-8-23)24-9-10-26-21-17(14-24)11-16(13-20(21)25)15-3-2-4-18(22)12-15/h2-4,11-13,19,25H,5-10,14H2,1H3
• InChIKey: KCNBIEHPQRREGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5890065
• LogD (pH = 7.4): 1.7984502
• Log P: 3.101807
• 摩尔折射率: 106.4679 cm^3
• 极化性: 42.59413 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.95
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 2