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

• ChemBase编号: 679371
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: c12CN(Cc3oc(cc3)COC)CCOc1ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C29H36N2O4/c1-32-22-28-9-8-27(35-28)20-31-15-16-33-29-10-7-24(17-25(29)19-31)18-30-13-11-26(12-14-30)34-21-23-5-3-2-4-6-23/h2-10,17,26H,11-16,18-22H2,1H3
• InChIKey: HPIPFTZFQNKCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-{[5-(methoxymethyl)-2-furyl]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): -0.16449378
• LogD (pH = 7.4): 2.6487284
• Log P: 3.793
• 摩尔折射率: 139.1738 cm^3
• 极化性: 53.962467 Å^3
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.8
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 8