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

• ChemBase编号: 400460
• 分子式: C19H17ClFN3O2
• 平均质量: 373.8085832
• 单一同位素质量: 373.0993327
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C19H17ClFN3O2/c20-15-5-6-17-14(9-15)11-24(7-8-25-17)12-19-22-18(23-26-19)10-13-3-1-2-4-16(13)21/h1-6,9H,7-8,10-12H2
• InChIKey: PUCKTLYOTCPBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[3-(2-fluorobenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1686964
• LogD (pH = 7.4): 4.275956
• Log P: 4.2775106
• 摩尔折射率: 98.0181 cm^3
• 极化性: 36.79511 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.63
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4