2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 792503
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: S(=O)(=O)(N(CCNC(=O)Cc1c2c(oc(=O)c1)cc(cc2)C)C)C
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H20N2O5S/c1-11-4-5-13-12(10-16(20)23-14(13)8-11)9-15(19)17-6-7-18(2)24(3,21)22/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)
• InChIKey: LZTVOGRYAXARSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-(7-methyl-2-oxochromen-4-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.020132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12218638
• LogD (pH = 7.4): -0.12218638
• Log P: -0.12218636
• 摩尔折射率: 89.7484 cm^3
• 极化性: 35.102394 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.79
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5