7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2,3-dihydro-1-benzofuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 557213
• 分子式: C31H34N2O4
• 平均质量: 498.61266
• 单一同位素质量: 498.25185758
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C31H34N2O4/c34-31(30-19-25-8-4-5-9-29(25)37-30)33-16-17-35-28-11-10-24(18-26(28)21-33)20-32-14-12-27(13-15-32)36-22-23-6-2-1-3-7-23/h1-11,18,27,30H,12-17,19-22H2
• InChIKey: VFOAPHPLTAJVND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.631584
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3746694
• LogD (pH = 7.4): 3.1336823
• Log P: 4.208145
• 摩尔折射率: 144.0139 cm^3
• 极化性: 56.041164 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.6
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6