1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 639857
• 分子式: C24H25NO5S
• 平均质量: 439.524
• 单一同位素质量: 439.14534391
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccsc1)c1c(OC)cccc1OC
• InChI: InChI=1S/C24H25NO5S/c1-27-19-5-4-6-20(28-2)23(19)17-12-18-14-25(22(26)11-16-7-10-31-15-16)8-9-30-24(18)21(13-17)29-3/h4-7,10,12-13,15H,8-9,11,14H2,1-3H3
• InChIKey: HVZKPVUJEZYJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.25

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.601334
• LogD (pH = 7.4): 3.601334
• Log P: 3.601334
• 摩尔折射率: 119.7196 cm^3
• 极化性: 47.42997 Å^3
• 极化表面积: 57.23 Å^2