1-{[4-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol

• ChemBase编号: 704687
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c12CN(Cc3cocc3)CCOc1ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cocc1
• InChI: InChI=1S/C20H26N2O3/c23-19-3-6-21(7-4-19)12-16-1-2-20-18(11-16)14-22(8-10-25-20)13-17-5-9-24-15-17/h1-2,5,9,11,15,19,23H,3-4,6-8,10,12-14H2
• InChIKey: OKTXQYAQYDNFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• 别名: 1-{[4-(3-furylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1194937
• LogD (pH = 7.4): 0.78549314
• Log P: 1.7096214
• 摩尔折射率: 98.4879 cm^3
• 极化性: 38.080585 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -1.36
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 4