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

• ChemBase编号: 570133
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(CC2)OCc2ccccc2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C29H34N2O4/c1-21-16-27(22(2)35-21)29(32)31-14-15-33-28-9-8-24(17-25(28)19-31)18-30-12-10-26(11-13-30)34-20-23-6-4-3-5-7-23/h3-9,16-17,26H,10-15,18-20H2,1-2H3
• InChIKey: RIXHJCKMZUFSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2,5-dimethylfuran-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(2,5-dimethyl-3-furoyl)-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): 0.99947834
• LogD (pH = 7.4): 2.7584937
• Log P: 3.8329394
• 摩尔折射率: 138.4802 cm^3
• 极化性: 52.58885 Å^3
• 极化表面积: 55.15 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: 4.6
• LOG S: -5.28
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6