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

• ChemBase编号: 619933
• 分子式: C25H26N2O4S
• 平均质量: 450.54994
• 单一同位素质量: 450.16132832
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1)C1CCCO1
• InChI: InChI=1S/C25H26N2O4S/c28-25(22-6-2-10-29-22)27-9-12-31-24-20(17-27)14-19(18-4-1-8-26-16-18)15-23(24)30-11-7-21-5-3-13-32-21/h1,3-5,8,13-16,22H,2,6-7,9-12,17H2
• InChIKey: RWDMCEXZXHLWLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3945308
• LogD (pH = 7.4): 3.453057
• Log P: 3.4538703
• 摩尔折射率: 122.9162 cm^3
• 极化性: 48.74512 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.45
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6