N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 375910
• 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(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)C(NC(=O)c1cccs1)(C)C)CC1CCCO1)C
• InChI: InChI=1S/C18H29N3O3S/c1-18(2,19-16(22)15-8-6-12-25-15)17(23)21(10-9-20(3)4)13-14-7-5-11-24-14/h6,8,12,14H,5,7,9-11,13H2,1-4H3,(H,19,22)
• InChIKey: SAUNUWFPTNUXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{2-[[2-(dimethylamino)ethyl](tetrahydrofuran-2-ylmethyl)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): -1.3369924
• LogD (pH = 7.4): 0.41833684
• Log P: 1.5176
• 摩尔折射率: 100.1042 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: 2.62
• LOG S: -4.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8