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

• ChemBase编号: 331746
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1c(OC)cccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1ccccc1OC
• InChI: InChI=1S/C23H26N2O4/c1-16-19(24-23(29-16)18-9-4-5-10-20(18)26-2)15-25-12-7-13-28-22-17(14-25)8-6-11-21(22)27-3/h4-6,8-11H,7,12-15H2,1-3H3
• InChIKey: MQGCSEXZOCTEMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 121.9378 cm^3
• 极化性: 43.657917 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7778655
• LogD (pH = 7.4): 3.1521935
• Log P: 3.3022316

Provided by Chembridge

• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.18