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

• ChemBase编号: 844969
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1c(Cl)cccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN2O3/c1-15-19(24-22(28-15)17-8-3-4-9-18(17)23)14-25-11-6-12-27-21-16(13-25)7-5-10-20(21)26-2/h3-5,7-10H,6,11-14H2,1-2H3
• InChIKey: NKMLVGBRXVVOEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.528639
• LogD (pH = 7.4): 3.9105508
• Log P: 4.0639477
• 摩尔折射率: 120.2794 cm^3
• 极化性: 43.01846 Å^3
• 极化表面积: 47.73 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: 4.45
• LOG S: -3.85
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3