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

• ChemBase编号: 578195
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H20ClN3O3/c1-2-18-22-23-19(27-18)12-24-6-7-26-20-15(11-24)8-14(10-17(20)25)13-4-3-5-16(21)9-13/h3-5,8-10,25H,2,6-7,11-12H2,1H3
• InChIKey: IQFQEDNLPMSOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(5-ethyl-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-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(5-ethyl-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: 9.642026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8720272
• LogD (pH = 7.4): 3.1288118
• Log P: 3.1358309
• 摩尔折射率: 104.9496 cm^3
• 极化性: 40.880505 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: 3.39
• LOG S: -3.9
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4