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

• ChemBase编号: 665392
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1C(=O)CN1C(=O)CSc2c1ccc(c2)C
• InChI: InChI=1S/C18H24N2O3S/c1-3-23-11-14-5-4-8-19(14)17(21)10-20-15-7-6-13(2)9-16(15)24-12-18(20)22/h6-7,9,14H,3-5,8,10-12H2,1-2H3
• InChIKey: NZQWUNUQOYCSIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.226046
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5004457
• LogD (pH = 7.4): 1.5004457
• Log P: 1.5004457
• 摩尔折射率: 96.129 cm^3
• 极化性: 37.047794 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5