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

• ChemBase编号: 721574
• 分子式: C30H31NO4
• 平均质量: 469.57144
• 单一同位素质量: 469.22530848
• SMILES: c12cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCCN(C1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C30H31NO4/c1-33-21-27-14-13-26(35-27)20-31-16-17-34-28-15-12-24(18-25(28)19-31)30(32)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,18,29-30,32H,16-17,19-21H2,1H3
• InChIKey: ZVEIQIWFIVFWHL-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)-2,2-diphenylethan-1-ol
• IUPAC传统名: 1-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-2,2-diphenylethanol
• 别名: 1-(4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2,2-diphenylethanol

理论计算性质

JChem

• Acid pKa: 14.013145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.649505
• LogD (pH = 7.4): 4.872505
• Log P: 4.9702725
• 摩尔折射率: 137.9633 cm^3
• 极化性: 53.40684 Å^3
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.21
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 7