7-chloro-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 742603
• 分子式: C21H22ClN3O5
• 平均质量: 431.86948
• 单一同位素质量: 431.1247985
• SMILES: c1(nc(on1)CN1Cc2c(OCC1)ccc(c2)Cl)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C21H22ClN3O5/c1-26-17-7-5-15(19(27-2)20(17)28-3)21-23-18(30-24-21)12-25-8-9-29-16-6-4-14(22)10-13(16)11-25/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: VWFVJBSGBWOAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3418438
• LogD (pH = 7.4): 3.575544
• Log P: 3.5795095
• 摩尔折射率: 123.2561 cm^3
• 极化性: 43.61271 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.07
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3