2-methyl-N-[3-(morpholin-4-yl)propyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 746541
• 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)NCCCN1CCOCC1)(C)C)c1sccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C16H25N3O3S/c1-16(2,18-14(20)13-5-3-12-23-13)15(21)17-6-4-7-19-8-10-22-11-9-19/h3,5,12H,4,6-11H2,1-2H3,(H,17,21)(H,18,20)
• InChIKey: UFWLNPCFASJUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(morpholin-4-yl)propyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[3-(morpholin-4-yl)propyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{1,1-dimethyl-2-[(3-morpholin-4-ylpropyl)amino]-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.261947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79636914
• LogD (pH = 7.4): 0.5701326
• Log P: 0.71679425
• 摩尔折射率: 90.8927 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7