2-[N-(4-methylphenyl)methanesulfonamido]-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 578422
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N(CC(=O)NCC(Oc1cnccc1)C)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C18H23N3O4S/c1-14-6-8-16(9-7-14)21(26(3,23)24)13-18(22)20-11-15(2)25-17-5-4-10-19-12-17/h4-10,12,15H,11,13H2,1-3H3,(H,20,22)
• InChIKey: HOHMLSLZCOUESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-[(4-methylphenyl)(methylsulfonyl)amino]-N-[2-(pyridin-3-yloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.590032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75332963
• LogD (pH = 7.4): 0.82021016
• Log P: 0.82115144
• 摩尔折射率: 98.2967 cm^3
• 极化性: 39.056335 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.0
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7