4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 613941
• 分子式: C21H19ClN2O4
• 平均质量: 398.83956
• 单一同位素质量: 398.10333478
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)cccc2)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCOc2c(C1)cccc2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H19ClN2O4/c1-13-17(11-24-6-7-25-18-5-3-2-4-14(18)10-24)23-21(28-13)15-8-19-20(9-16(15)22)27-12-26-19/h2-5,8-9H,6-7,10-12H2,1H3
• InChIKey: BWMWFDKSKNFMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.652346
• LogD (pH = 7.4): 3.720863
• Log P: 3.7848926
• 摩尔折射率: 114.7177 cm^3
• 极化性: 41.14031 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.98
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3