3-(3-{[ethyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide

• ChemBase编号: 353886
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N(CC1OCCCC1)CC)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)CCC(=O)N(C)C)CC1CCCCO1
• InChI: InChI=1S/C20H31N3O3/c1-4-23(15-18-10-5-6-13-26-18)20(25)21-17-9-7-8-16(14-17)11-12-19(24)22(2)3/h7-9,14,18H,4-6,10-13,15H2,1-3H3,(H,21,25)
• InChIKey: SJUJTZGZROPELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[ethyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide
• IUPAC传统名: 3-(3-{[ethyl(oxan-2-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylpropanamide
• 别名: 3-[3-({[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}amino)phenyl]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.352868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2674549
• LogD (pH = 7.4): 2.2674544
• Log P: 2.2674549
• 摩尔折射率: 104.5196 cm^3
• 极化性: 39.615192 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7