N'-(3-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanediamide

• ChemBase编号: 464598
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(N(Cc1cscc1)CC1OCCC1)CC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(CC(=O)N(Cc1ccsc1)CC1CCCO1)Nc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O3S/c1-15-4-2-5-17(10-15)21-19(23)11-20(24)22(12-16-7-9-26-14-16)13-18-6-3-8-25-18/h2,4-5,7,9-10,14,18H,3,6,8,11-13H2,1H3,(H,21,23)
• InChIKey: YEENGNQVGXZLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanediamide
• IUPAC传统名: N'-(3-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanediamide
• 别名: N'-(3-methylphenyl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.096995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1805196
• LogD (pH = 7.4): 3.1805189
• Log P: 3.1805196
• 摩尔折射率: 103.895 cm^3
• 极化性: 39.291283 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: 3.4
• LOG S: -4.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7