7-methyl-4-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 702121
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)CN1C(=O)CSc2c1ccc(c2)C
• InChI: InChI=1S/C19H26N2O3S/c1-3-8-24-12-15-6-7-20(10-15)18(22)11-21-16-5-4-14(2)9-17(16)25-13-19(21)23/h4-5,9,15H,3,6-8,10-13H2,1-2H3
• InChIKey: KGDWPVCZIREKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.27891
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.623154
• LogD (pH = 7.4): 1.623154
• Log P: 1.623154
• 摩尔折射率: 100.992 cm^3
• 极化性: 38.885864 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6