4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 856874
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1)C
• InChI: InChI=1S/C26H26N4O3S/c1-18-13-23(29(2)28-18)26(31)30-9-11-33-25-21(17-30)14-20(19-5-3-8-27-16-19)15-24(25)32-10-7-22-6-4-12-34-22/h3-6,8,12-16H,7,9-11,17H2,1-2H3
• InChIKey: RANIPLKKASMOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,5-dimethylpyrazole-3-carbonyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2841854
• LogD (pH = 7.4): 3.342829
• Log P: 3.343644
• 摩尔折射率: 143.2194 cm^3
• 极化性: 51.130886 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -6.75
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6