5-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 420373
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3O3/c1-26-18-9-4-7-16-13-25(10-5-11-27-21(16)18)14-20-23-19(24-28-20)12-15-6-2-3-8-17(15)22/h2-4,6-9H,5,10-14H2,1H3
• InChIKey: QUOXWGGYZGPWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2901192
• LogD (pH = 7.4): 3.985027
• Log P: 4.007511
• 摩尔折射率: 109.1303 cm^3
• 极化性: 41.464684 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.05
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4