1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-cyclopropylpropan-1-one

• ChemBase编号: 743111
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCC2CC2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CCC1CC1
• InChI: InChI=1S/C21H22ClNO3/c22-18-3-1-2-15(11-18)16-10-17-13-23(20(25)7-6-14-4-5-14)8-9-26-21(17)19(24)12-16/h1-3,10-12,14,24H,4-9,13H2
• InChIKey: IAKLPFFXDJOEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-cyclopropylpropan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-cyclopropylpropan-1-one
• 别名: 7-(3-chlorophenyl)-4-(3-cyclopropylpropanoyl)-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): 4.1729803
• LogD (pH = 7.4): 4.170541
• Log P: 4.173012
• 摩尔折射率: 101.8633 cm^3
• 极化性: 40.732456 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.26
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4