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

• ChemBase编号: 627375
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C19H21N3O3S/c1-12-5-6-15-17(8-12)26-11-19(24)22(15)10-18(23)21-7-3-4-14(21)16-9-13(2)20-25-16/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3
• InChIKey: ALPATFOQARYHFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.11
• LOG S: -3.71
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 100.8605 cm^3
• 极化性: 38.187347 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.180777
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3309989
• LogD (pH = 7.4): 1.3310031
• Log P: 1.3310031