N-(3-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]amino}-4-methylphenyl)-2-methoxyacetamide

• ChemBase编号: 716488
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1C)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N(C1CCOC(C1)(C)C)CC)C
• InChI: InChI=1S/C20H31N3O4/c1-6-23(16-9-10-27-20(3,4)12-16)19(25)22-17-11-15(8-7-14(17)2)21-18(24)13-26-5/h7-8,11,16H,6,9-10,12-13H2,1-5H3,(H,21,24)(H,22,25)
• InChIKey: JMLIZESDGSRRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]amino}-4-methylphenyl)-2-methoxyacetamide
• IUPAC传统名: N-(3-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]amino}-4-methylphenyl)-2-methoxyacetamide
• 别名: N-[3-({[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]carbonyl}amino)-4-methylphenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.849012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9169188
• LogD (pH = 7.4): 1.9169173
• Log P: 1.9169188
• 摩尔折射率: 108.0298 cm^3
• 极化性: 40.237278 Å^3
• 极化表面积: 79.9 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: 2.42
• LOG S: -4.02
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6