4-(2H-1,3-benzodioxol-5-ylmethyl)-7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 693835
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: c12CN(Cc3cc4c(OCO4)cc3)CCOc1ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H34N2O4/c1-2-4-23(5-3-1)21-34-27-10-12-31(13-11-27)18-24-6-8-28-26(16-24)20-32(14-15-33-28)19-25-7-9-29-30(17-25)36-22-35-29/h1-9,16-17,27H,10-15,18-22H2
• InChIKey: DZQLDNBDPCDKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-7-{[4-(benzyloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-7-{[4-(benzyloxy)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5782413
• LogD (pH = 7.4): 3.4119217
• Log P: 4.560209
• 摩尔折射率: 141.1052 cm^3
• 极化性: 55.195377 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.56
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7