4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 599742
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H27NO4/c1-15(8-17-4-7-20-22(9-17)26-14-25-20)11-23-12-16(2)27-21-10-19(24-3)6-5-18(21)13-23/h4-7,9-10,15-16H,8,11-14H2,1-3H3
• InChIKey: DDKDLPNHTSZLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-8-methoxy-2-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): 1.3210734
• LogD (pH = 7.4): 3.047411
• Log P: 4.2902594
• 摩尔折射率: 104.184 cm^3
• 极化性: 41.027214 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 4.81
• LOG S: -2.88
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4