7-(3-chlorophenyl)-4-[2-(morpholin-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 374770
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCN1CCOCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCN1CCOCC1
• InChI: InChI=1S/C21H25ClN2O3/c22-19-3-1-2-16(13-19)17-12-18-15-24(5-4-23-6-9-26-10-7-23)8-11-27-21(18)20(25)14-17/h1-3,12-14,25H,4-11,15H2
• InChIKey: DNYISSFUTRTLQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2389041
• LogD (pH = 7.4): 2.9163089
• Log P: 3.333295
• 摩尔折射率: 108.1104 cm^3
• 极化性: 43.272633 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.4
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4