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

• ChemBase编号: 693448
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC1CNCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CC1CNCC1
• InChI: InChI=1S/C20H23ClN2O2/c21-18-3-1-2-15(9-18)16-8-17-13-23(12-14-4-5-22-11-14)6-7-25-20(17)19(24)10-16/h1-3,8-10,14,22,24H,4-7,11-13H2
• InChIKey: RUJUFUTWXSIMGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.634235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2214688
• LogD (pH = 7.4): 0.20815516
• Log P: 2.0508099
• 摩尔折射率: 101.2914 cm^3
• 极化性: 40.749413 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: 2.84
• LOG S: -3.23
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3