4-(2,4-dimethoxybenzoyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 525980
• 分子式: C29H28N2O5S
• 平均质量: 516.60802
• 单一同位素质量: 516.17189301
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N1Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1
• InChI: InChI=1S/C29H28N2O5S/c1-33-23-7-8-25(26(17-23)34-2)29(32)31-11-13-36-28-22(19-31)15-21(20-5-3-10-30-18-20)16-27(28)35-12-9-24-6-4-14-37-24/h3-8,10,14-18H,9,11-13,19H2,1-2H3
• InChIKey: UAXAXLMAIWRRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethoxybenzoyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,4-dimethoxybenzoyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,4-dimethoxybenzoyl)-7-(3-pyridinyl)-9-[2-(2-thienyl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4897304
• LogD (pH = 7.4): 4.548257
• Log P: 4.54907
• 摩尔折射率: 142.7734 cm^3
• 极化性: 55.828 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.32
• LOG S: -6.16
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6