7-(3-chlorophenyl)-4-cyclobutanecarbonyl-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 350248
• 分子式: C26H25ClN2O3
• 平均质量: 448.9413
• 单一同位素质量: 448.15537035
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cnccc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCc2cccnc2)c2c(c1)CN(CCO2)C(=O)C1CCC1
• InChI: InChI=1S/C26H25ClN2O3/c27-23-8-2-7-20(13-23)21-12-22-16-29(26(30)19-5-1-6-19)10-11-31-25(22)24(14-21)32-17-18-4-3-9-28-15-18/h2-4,7-9,12-15,19H,1,5-6,10-11,16-17H2
• InChIKey: OJJBSARHQQEHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-cyclobutanecarbonyl-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-cyclobutanecarbonyl-9-(pyridin-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(cyclobutylcarbonyl)-9-(3-pyridinylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5773683
• LogD (pH = 7.4): 4.636286
• Log P: 4.637105
• 摩尔折射率: 124.2262 cm^3
• 极化性: 49.497772 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.92
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5