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

• ChemBase编号: 484960
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C24H27NO4/c1-27-17-22-9-8-21(29-22)16-25-11-12-28-24-10-7-19(14-20(24)15-25)23(26)13-18-5-3-2-4-6-18/h2-10,14,23,26H,11-13,15-17H2,1H3
• InChIKey: DBKFGQCHKYNZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-2-phenylethanol
• 别名: 1-(4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethanol

理论计算性质

Provided by Chembridge

• Log P: 3.52
• LOG S: -4.24
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 113.3967 cm^3
• 极化性: 43.802624 Å^3
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.356651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1497033
• LogD (pH = 7.4): 3.37351
• Log P: 3.4714956