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

• ChemBase编号: 556888
• 分子式: C16H14ClN5O2
• 平均质量: 343.76766
• 单一同位素质量: 343.08360239
• SMILES: c1(nc(on1)CN1Cc2c(OCC1)ccc(c2)Cl)c1nccnc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C16H14ClN5O2/c17-12-1-2-14-11(7-12)9-22(5-6-23-14)10-15-20-16(21-24-15)13-8-18-3-4-19-13/h1-4,7-8H,5-6,9-10H2
• InChIKey: CVQYZFCVDWTMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[3-(2-pyrazinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8654251
• LogD (pH = 7.4): 2.0837092
• Log P: 2.0873408
• 摩尔折射率: 99.1807 cm^3
• 极化性: 34.271507 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.66
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3