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

• ChemBase编号: 561851
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H26N2O4/c24-15-16-3-4-20-18(12-16)13-23(9-11-27-20)21(25)17-5-7-22(8-6-17)14-19-2-1-10-26-19/h1-4,10,12,17,24H,5-9,11,13-15H2
• InChIKey: MPMLTDCFNKXSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: (4-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.991087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3528531
• LogD (pH = 7.4): 0.42092255
• Log P: 1.3163365
• 摩尔折射率: 102.9118 cm^3
• 极化性: 39.613754 Å^3
• 极化表面积: 66.15 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: 1.22
• LOG S: -2.94
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4