7-methyl-4-{2-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 760281
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1[C@H](c2nc(no2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N1CCC[C@H]1c1onc(n1)C
• InChI: InChI=1S/C18H20N4O3S/c1-11-5-6-13-15(8-11)26-10-17(24)22(13)9-16(23)21-7-3-4-14(21)18-19-12(2)20-25-18/h5-6,8,14H,3-4,7,9-10H2,1-2H3/t14-/m0/s1
• InChIKey: WKAUUEBLJNSGKU-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{2-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-{2-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-{2-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.164196
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6510565
• LogD (pH = 7.4): 1.6510565
• Log P: 1.6510565
• 摩尔折射率: 99.5921 cm^3
• 极化性: 37.345196 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.16
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3