3-methanesulfonamido-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase编号: 746305
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(NCCC(=O)NCC1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H22N2O5S/c1-21-13-4-3-12-7-11(10-22-14(12)8-13)9-16-15(18)5-6-17-23(2,19)20/h3-4,8,11,17H,5-7,9-10H2,1-2H3,(H,16,18)
• InChIKey: FTXZZTQNXLLHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC传统名: 3-methanesulfonamido-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• 别名: N~1~-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.219813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54905623
• LogD (pH = 7.4): -0.54911375
• Log P: -0.5490555
• 摩尔折射率: 85.4017 cm^3
• 极化性: 34.1246 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.2
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6