7-(3-chlorophenyl)-4-{spiro[2.3]hexane-1-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 671268
• 分子式: C22H22ClNO3
• 平均质量: 383.86798
• 单一同位素质量: 383.12882125
• SMILES: C1(C2(C1)CCC2)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CC21CCC2
• InChI: InChI=1S/C22H22ClNO3/c23-17-4-1-3-14(10-17)15-9-16-13-24(7-8-27-20(16)19(25)11-15)21(26)18-12-22(18)5-2-6-22/h1,3-4,9-11,18,25H,2,5-8,12-13H2
• InChIKey: YDFRVBIDEWZSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-{spiro[2.3]hexane-1-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-{spiro[2.3]hexane-1-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(spiro[2.3]hex-1-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.107719
• LogD (pH = 7.4): 4.1052794
• Log P: 4.1077504
• 摩尔折射率: 104.5097 cm^3
• 极化性: 41.84524 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2