1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethan-1-ol

• ChemBase编号: 380828
• 分子式: C26H27NO4
• 平均质量: 417.49688
• 单一同位素质量: 417.19400835
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C26H27NO4/c28-23(14-19-4-2-1-3-5-19)21-7-9-24-22(16-21)18-27(10-11-29-24)17-20-6-8-25-26(15-20)31-13-12-30-25/h1-9,15-16,23,28H,10-14,17-18H2
• InChIKey: UQMWROIATRRCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
• 别名: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7486153
• LogD (pH = 7.4): 4.0175147
• Log P: 4.1286035
• 摩尔折射率: 120.5186 cm^3
• 极化性: 46.879707 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.61
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5