N,2-dimethyl-N-[3-(oxolan-2-yl)propyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 690972
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(CCCC1OCCC1)C
• Canonical SMILES: CN(C(=O)C(NC(=O)c1cccs1)(C)C)CCCC1CCCO1
• InChI: InChI=1S/C17H26N2O3S/c1-17(2,18-15(20)14-9-6-12-23-14)16(21)19(3)10-4-7-13-8-5-11-22-13/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3,(H,18,20)
• InChIKey: OLSIDQOOCPNWOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.076278
• LogD (pH = 7.4): 2.076278
• Log P: 2.076278
• 摩尔折射率: 91.5951 cm^3
• 极化性: 35.138683 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7