2-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 708882
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: C(=O)(NC(C(=O)NCCC1OCCN(C1)C)(C)C)c1sccc1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C16H25N3O3S/c1-16(2,18-14(20)13-5-4-10-23-13)15(21)17-7-6-12-11-19(3)8-9-22-12/h4-5,10,12H,6-9,11H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: KUCKXRGMJKBLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-{[2-(4-methylmorpholin-2-yl)ethyl]amino}-2-oxoethyl)thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.26169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91734123
• LogD (pH = 7.4): 0.56734085
• Log P: 0.7765613
• 摩尔折射率: 90.5629 cm^3
• 极化性: 34.835278 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6