4-(2,6-dimethoxybenzoyl)-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 315498
• 分子式: C23H23NO5S
• 平均质量: 425.49742
• 单一同位素质量: 425.12969384
• SMILES: C(=O)(N1Cc2c(c(cc(c3sccc3)c2)OC)OCC1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1c(OC)cccc1OC)c1cccs1
• InChI: InChI=1S/C23H23NO5S/c1-26-17-6-4-7-18(27-2)21(17)23(25)24-9-10-29-22-16(14-24)12-15(13-19(22)28-3)20-8-5-11-30-20/h4-8,11-13H,9-10,14H2,1-3H3
• InChIKey: UUEODUJILQBIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxybenzoyl)-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,6-dimethoxybenzoyl)-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,6-dimethoxybenzoyl)-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6178746
• LogD (pH = 7.4): 3.6178749
• Log P: 3.6178749
• 摩尔折射率: 115.4523 cm^3
• 极化性: 45.381966 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.8
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2