N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)ethanediamide

• ChemBase编号: 686015
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(C(=O)Nc1ccc(cc1)C)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H22N2O3S/c1-14-4-6-16(7-5-14)20-18(22)19(23)21(11-15-8-10-25-13-15)12-17-3-2-9-24-17/h4-8,10,13,17H,2-3,9,11-12H2,1H3,(H,20,22)
• InChIKey: LBKKRVKIQXDSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)ethanediamide
• IUPAC传统名: N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)ethanediamide
• 别名: N'-(4-methylphenyl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.459422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.247885
• LogD (pH = 7.4): 3.2478495
• Log P: 3.2478852
• 摩尔折射率: 99.3458 cm^3
• 极化性: 37.45324 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.49
• LOG S: -4.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6