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

• ChemBase编号: 409301
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: N1(C(=O)C2CC=CCC2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)C1CCC=CC1
• InChI: InChI=1S/C29H36N2O3/c32-29(25-9-5-2-6-10-25)31-17-18-33-28-12-11-24(19-26(28)21-31)20-30-15-13-27(14-16-30)34-22-23-7-3-1-4-8-23/h1-5,7-8,11-12,19,25,27H,6,9-10,13-18,20-22H2
• InChIKey: HMYAVXSNPVHEMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3574991
• LogD (pH = 7.4): 3.116512
• Log P: 4.190977
• 摩尔折射率: 137.3157 cm^3
• 极化性: 52.905457 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.78
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6