3-{2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]phenyl}-N-methylpropanamide

• ChemBase编号: 639811
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N(CC1(CO)CCOCC1)C
• InChI: InChI=1S/C19H29N3O4/c1-20-17(24)8-7-15-5-3-4-6-16(15)21-18(25)22(2)13-19(14-23)9-11-26-12-10-19/h3-6,23H,7-14H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: VSMMNJJNBVEYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]phenyl}-N-methylpropanamide
• IUPAC传统名: 3-{2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]phenyl}-N-methylpropanamide
• 别名: 3-[2-({[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.148951
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.34282967
• LogD (pH = 7.4): 0.342829
• Log P: 0.34282973
• 摩尔折射率: 101.4849 cm^3
• 极化性: 38.416103 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.68
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7