N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-[(dimethylcarbamoyl)amino]acetamide

• ChemBase编号: 740328
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(NCC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1)N(C)C
• Canonical SMILES: O=C(CNC(=O)N(C)C)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C20H31N3O3/c1-19(2)15-20(11-13-26-19,16-8-6-5-7-9-16)10-12-21-17(24)14-22-18(25)23(3)4/h5-9H,10-15H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: SGKNCKYYJXRLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-[(dimethylcarbamoyl)amino]acetamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-[(dimethylcarbamoyl)amino]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.058343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1213156
• LogD (pH = 7.4): 1.1213156
• Log P: 1.1213157
• 摩尔折射率: 102.2348 cm^3
• 极化性: 39.62872 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6