7-(3-chlorophenyl)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 383158
• 分子式: C22H22ClNO3
• 平均质量: 383.86798
• 单一同位素质量: 383.12882125
• SMILES: N1(C(=O)C2CC=CCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCC=CC1
• InChI: InChI=1S/C22H22ClNO3/c23-19-8-4-7-16(12-19)17-11-18-14-24(9-10-27-21(18)20(25)13-17)22(26)15-5-2-1-3-6-15/h1-2,4,7-8,11-13,15,25H,3,5-6,9-10,14H2
• InChIKey: CNJFYFXLJUNGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(cyclohex-3-ene-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(cyclohex-3-en-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): 4.5115943
• LogD (pH = 7.4): 4.509155
• Log P: 4.511626
• 摩尔折射率: 107.6068 cm^3
• 极化性: 42.334576 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: 4.23
• LOG S: -5.61
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2