4-[3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 378302
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(OCC2)cccc3)cc(c2sc(cc2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C25H26N2O5S2/c1-18-6-7-24(33-18)20-14-21(16-22(15-20)34(29,30)27-9-11-31-12-10-27)25(28)26-8-13-32-23-5-3-2-4-19(23)17-26/h2-7,14-16H,8-13,17H2,1H3
• InChIKey: VXCVCRQKTYFSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[3-(5-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)benzoyl]-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): 3.5716317
• LogD (pH = 7.4): 3.571632
• Log P: 3.571632
• 摩尔折射率: 132.1448 cm^3
• 极化性: 52.202866 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.74
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3