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

• ChemBase编号: 438353
• 分子式: C27H31NO4
• 平均质量: 433.53934
• 单一同位素质量: 433.22530848
• SMILES: c12cc(ccc2OCCN(C1)Cc1cc(c(cc1)OC)OC)C(CCc1ccccc1)O
• Canonical SMILES: COc1cc(ccc1OC)CN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C27H31NO4/c1-30-26-12-9-21(16-27(26)31-2)18-28-14-15-32-25-13-10-22(17-23(25)19-28)24(29)11-8-20-6-4-3-5-7-20/h3-7,9-10,12-13,16-17,24,29H,8,11,14-15,18-19H2,1-2H3
• InChIKey: HOYRANAPKXARTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.357112
• LogD (pH = 7.4): 4.631794
• Log P: 4.744697
• 摩尔折射率: 127.0886 cm^3
• 极化性: 49.458782 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.78
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6