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

• ChemBase编号: 534984
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: N1(C(=O)c2occc2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1ccco1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C27H30N2O4/c30-27(26-7-4-15-31-26)29-14-16-32-25-9-8-22(17-23(25)19-29)18-28-12-10-24(11-13-28)33-20-21-5-2-1-3-6-21/h1-9,15,17,24H,10-14,16,18-20H2
• InChIKey: FEIAQHONILAARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(furan-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(2-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): 0.52035856
• LogD (pH = 7.4): 2.2793741
• Log P: 3.3538177
• 摩尔折射率: 128.0583 cm^3
• 极化性: 49.06073 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: 3.6
• LOG S: -4.14
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6