methyl 1-{[4-(furan-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 363691
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: N1(C(=O)c2cocc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cocc1
• InChI: InChI=1S/C22H26N2O5/c1-27-22(26)17-4-7-23(8-5-17)13-16-2-3-20-19(12-16)14-24(9-11-29-20)21(25)18-6-10-28-15-18/h2-3,6,10,12,15,17H,4-5,7-9,11,13-14H2,1H3
• InChIKey: KIIJNKDFURPART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(furan-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[4-(furan-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[4-(3-furoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31918013
• LogD (pH = 7.4): 1.4137903
• Log P: 1.9671621
• 摩尔折射率: 108.2437 cm^3
• 极化性: 41.414696 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.45
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 4