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

• ChemBase编号: 437928
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: n1c(oc(n1)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C21H22ClN3O3/c1-13(2)21-24-23-19(28-21)12-25-6-7-27-20-16(11-25)8-15(10-18(20)26)14-4-3-5-17(22)9-14/h3-5,8-10,13,26H,6-7,11-12H2,1-2H3
• InChIKey: VGIHLCABBQSOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-{[5-(propan-2-yl)-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-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(5-isopropyl-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): 3.4293153
• LogD (pH = 7.4): 3.6721208
• Log P: 3.6788173
• 摩尔折射率: 109.5241 cm^3
• 极化性: 42.71997 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: 3.74
• LOG S: -4.3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4