N-(2-methylphenyl)-3-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}propanamide

• ChemBase编号: 857645
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: s1c(C(=O)NCCC(=O)Nc2c(C)cccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(Nc1ccccc1C)CCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H22N2O3S/c1-13-5-2-3-6-14(13)21-18(22)10-11-20-19(23)17-9-8-16(25-17)15-7-4-12-24-15/h2-3,5-6,8-9,15H,4,7,10-12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: CVWOMRKEEAESMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}propanamide
• IUPAC传统名: N-(2-methylphenyl)-3-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}propanamide
• 别名: N-{3-[(2-methylphenyl)amino]-3-oxopropyl}-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.742085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0969436
• LogD (pH = 7.4): 3.0969434
• Log P: 3.0969436
• 摩尔折射率: 99.5879 cm^3
• 极化性: 37.261875 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.37
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6