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

• ChemBase编号: 376943
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)C(CN(C)C)(O)C)cc(c1)OC
• InChI: InChI=1S/C23H32N2O4/c1-23(26,16-24(2)3)19-6-7-22-18(12-19)15-25(8-9-29-22)14-17-10-20(27-4)13-21(11-17)28-5/h6-7,10-13,26H,8-9,14-16H2,1-5H3
• InChIKey: JAUDVFAZECKTPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8021811
• LogD (pH = 7.4): 1.0863657
• Log P: 2.5862155
• 摩尔折射率: 115.7773 cm^3
• 极化性: 45.13786 Å^3
• 极化表面积: 54.4 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: 3.17
• LOG S: -2.13
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 4