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

• ChemBase编号: 729989
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: c12CN(Cc3cc(OCCO)ccc3)CCOc1ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H32N2O3/c31-13-15-32-27-7-3-4-22(17-27)18-30-12-14-33-28-9-8-23(16-26(28)21-30)19-29-11-10-24-5-1-2-6-25(24)20-29/h1-9,16-17,31H,10-15,18-21H2
• InChIKey: VHWAHSKTOMIVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.057566587
• LogD (pH = 7.4): 3.3281975
• Log P: 4.1679044
• 摩尔折射率: 132.9279 cm^3
• 极化性: 51.431458 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -3.35
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7