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

• ChemBase编号: 532662
• 分子式: C25H26N2O3S
• 平均质量: 434.55054
• 单一同位素质量: 434.1664137
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1)C1CCC1
• InChI: InChI=1S/C25H26N2O3S/c28-25(18-4-1-5-18)27-10-12-30-24-21(17-27)14-20(19-6-2-9-26-16-19)15-23(24)29-11-8-22-7-3-13-31-22/h2-3,6-7,9,13-16,18H,1,4-5,8,10-12,17H2
• InChIKey: PAGAKLUKBVCESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutanecarbonyl-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclobutylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1752634
• LogD (pH = 7.4): 4.2337894
• Log P: 4.234603
• 摩尔折射率: 121.1767 cm^3
• 极化性: 48.053104 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.55
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6