1-(dimethylamino)-2-{4-[(4-methoxynaphthalen-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol

• ChemBase编号: 427279
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCOc2c(C1)cc(cc2)C(CN(C)C)(O)C
• InChI: InChI=1S/C26H32N2O3/c1-26(29,18-27(2)3)21-10-12-24-20(15-21)17-28(13-14-31-24)16-19-9-11-25(30-4)23-8-6-5-7-22(19)23/h5-12,15,29H,13-14,16-18H2,1-4H3
• InChIKey: WAMNOGAFGFJECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-{4-[(4-methoxynaphthalen-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-{4-[(4-methoxy-1-naphthyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-propanol

理论计算性质

JChem

• Acid pKa: 13.937553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5375915
• LogD (pH = 7.4): 1.8456933
• Log P: 3.7333634
• 摩尔折射率: 125.7643 cm^3
• 极化性: 50.18423 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.16
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4