7-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 390428
• 分子式: C12H12ClN3O2
• 平均质量: 265.69558
• 单一同位素质量: 265.06180432
• SMILES: c1(oc(nn1)C)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)c1nnc(o1)C
• InChI: InChI=1S/C12H12ClN3O2/c1-8-14-15-12(18-8)16-4-5-17-11-3-2-10(13)6-9(11)7-16/h2-3,6H,4-5,7H2,1H3
• InChIKey: YFEQJLAESJLRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)-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): 1.8693652
• LogD (pH = 7.4): 1.8693657
• Log P: 1.8693657
• 摩尔折射率: 69.2378 cm^3
• 极化性: 25.346981 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.1
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 1