N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 339776
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(N(CC(=O)NCC1Cc2c(OC1)cccc2)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O4S/c1-15-6-5-8-18(10-15)22(27(2,24)25)13-20(23)21-12-16-11-17-7-3-4-9-19(17)26-14-16/h3-10,16H,11-14H2,1-2H3,(H,21,23)
• InChIKey: YZBHFXSCSVFXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• 别名: N~1~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~2~-(3-methylphenyl)-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.774323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7666589
• LogD (pH = 7.4): 1.7666589
• Log P: 1.7666589
• 摩尔折射率: 103.9546 cm^3
• 极化性: 41.047123 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.34
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5