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

• ChemBase编号: 339313
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(CCCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C(NC(=O)c1cccs1)(C)C)CCCN1CCOCC1
• InChI: InChI=1S/C18H29N3O3S/c1-4-21(9-6-8-20-10-12-24-13-11-20)17(23)18(2,3)19-16(22)15-7-5-14-25-15/h5,7,14H,4,6,8-13H2,1-3H3,(H,19,22)
• InChIKey: OHAFARANVXTXEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.32464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.116852835
• LogD (pH = 7.4): 1.1778388
• Log P: 1.2972783
• 摩尔折射率: 100.538 cm^3
• 极化性: 38.502163 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8