2-(dimethylamino)-N-(2-methyl-5-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 845881
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(Nc1cc(NC(=O)CN(C)C)c(cc1)C)N(CC1OCCCC1)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)N(CC1CCCCO1)C)C
• InChI: InChI=1S/C19H30N4O3/c1-14-8-9-15(11-17(14)21-18(24)13-22(2)3)20-19(25)23(4)12-16-7-5-6-10-26-16/h8-9,11,16H,5-7,10,12-13H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: IBJAFOQDPGWXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methyl-5-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methyl-5-{[methyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-[2-methyl-5-({[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}amino)phenyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.13425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16298722
• LogD (pH = 7.4): 1.6315587
• Log P: 1.8305507
• 摩尔折射率: 105.58 cm^3
• 极化性: 39.218315 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.46
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6