7-(2-methylphenyl)-4-(pyrrolidin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 460919
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC1CNCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CNCC1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O2/c1-15-4-2-3-5-19(15)17-10-18-14-23(13-16-6-7-22-12-16)8-9-25-21(18)20(24)11-17/h2-5,10-11,16,22,24H,6-9,12-14H2,1H3
• InChIKey: SUYVXVHLPBSHRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 101.5278 cm^3
• 极化性: 40.69728 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
• Acid pKa: 9.637839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3494481
• LogD (pH = 7.4): 0.1091857
• Log P: 1.9710847

Provided by Chembridge

• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.99