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

• ChemBase编号: 321154
• 分子式: C24H22ClNO2
• 平均质量: 391.88998
• 单一同位素质量: 391.13390663
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H22ClNO2/c25-21-7-3-6-16(11-21)19-10-20-15-26(8-9-28-24(20)23(27)14-19)22-12-17-4-1-2-5-18(17)13-22/h1-7,10-11,14,22,27H,8-9,12-13,15H2
• InChIKey: INTZTNXMTCXSRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.678537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.825206
• LogD (pH = 7.4): 4.5829315
• Log P: 5.4494147
• 摩尔折射率: 113.3642 cm^3
• 极化性: 44.997387 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.99
• LOG S: -5.79
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2