4-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 762475
• 分子式: C23H22ClNO3
• 平均质量: 395.87868
• 单一同位素质量: 395.12882125
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)[C@@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H22ClNO3/c24-19-3-1-2-15(11-19)17-10-18-13-25(6-7-28-22(18)21(26)12-17)23(27)20-9-14-4-5-16(20)8-14/h1-5,10-12,14,16,20,26H,6-9,13H2/t14-,16+,20+/m1/s1
• InChIKey: ATIGJKUHYVMHFE-IIMJZQEZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-7-(3-chlorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-7-(3-chlorophenyl)-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): 4.1773376
• LogD (pH = 7.4): 4.1748986
• Log P: 4.1773696
• 摩尔折射率: 110.3008 cm^3
• 极化性: 43.446785 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: 4.09
• LOG S: -5.58
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2