{4-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol

• ChemBase编号: 390095
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O
• InChI: InChI=1S/C25H28N2O4/c1-3-30-24-13-18(6-8-23(24)29-2)16-27-11-12-31-22-9-7-19(14-21(22)17-27)25(28)20-5-4-10-26-15-20/h4-10,13-15,25,28H,3,11-12,16-17H2,1-2H3
• InChIKey: HRNJOSHRILPRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• IUPAC传统名: {4-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• 别名: [4-(3-ethoxy-4-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.490644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.74559
• LogD (pH = 7.4): 3.0442133
• Log P: 3.1506028
• 摩尔折射率: 120.3243 cm^3
• 极化性: 46.777287 Å^3
• 极化表面积: 64.05 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: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.75
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 4