7-(3-chlorophenyl)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 701875
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c1(c(onc1C)C)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H21ClN2O3/c1-13-19(14(2)27-23-13)12-24-6-7-26-21-17(11-24)8-16(10-20(21)25)15-4-3-5-18(22)9-15/h3-5,8-10,25H,6-7,11-12H2,1-2H3
• InChIKey: ASFKHMKNGSQHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(3,5-dimethylisoxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.642815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6757488
• LogD (pH = 7.4): 3.8615878
• Log P: 3.9531012
• 摩尔折射率: 106.8126 cm^3
• 极化性: 41.670025 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.72
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3