2-(dimethylamino)-N-[2-methyl-3-({methyl[2-(oxan-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 538171
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(Nc1c(c(NC(=O)CN(C)C)ccc1)C)N(CCC1OCCCC1)C
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1C)NC(=O)N(CCC1CCCCO1)C)C
• InChI: InChI=1S/C20H32N4O3/c1-15-17(21-19(25)14-23(2)3)9-7-10-18(15)22-20(26)24(4)12-11-16-8-5-6-13-27-16/h7,9-10,16H,5-6,8,11-14H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: HAUCWIBFMDJSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methyl-3-({methyl[2-(oxan-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methyl-3-({methyl[2-(oxan-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{2-methyl-3-[({methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}carbonyl)amino]phenyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.08582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21898124
• LogD (pH = 7.4): 1.690003
• Log P: 1.8905104
• 摩尔折射率: 110.4454 cm^3
• 极化性: 41.057835 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.07
• LOG S: -2.86
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7