7-methyl-4-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 858857
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)C(=O)CN1C(=O)CSc2c1ccc(c2)C
• InChI: InChI=1S/C17H22N2O3S/c1-12-4-5-14-15(8-12)23-11-17(21)19(14)10-16(20)18-6-3-7-22-13(2)9-18/h4-5,8,13H,3,6-7,9-11H2,1-2H3
• InChIKey: UVZNWHDPJAFLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.25614
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98308307
• LogD (pH = 7.4): 0.98308307
• Log P: 0.98308307
• 摩尔折射率: 91.4844 cm^3
• 极化性: 35.21053 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2