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

• ChemBase编号: 608961
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: c1(nnc(o1)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C1CC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C21H20ClN3O3/c22-17-3-1-2-14(9-17)15-8-16-11-25(6-7-27-20(16)18(26)10-15)12-19-23-24-21(28-19)13-4-5-13/h1-3,8-10,13,26H,4-7,11-12H2
• InChIKey: MGLXAIHWGWDRNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9666996
• LogD (pH = 7.4): 3.2084196
• Log P: 3.2150912
• 摩尔折射率: 107.7219 cm^3
• 极化性: 41.994293 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.52
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4