N'-(2,3-dimethylphenyl)-N-[(2S)-oxolan-2-ylmethyl]propanediamide

• ChemBase编号: 597748
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NC[C@@H]1CCCO1
• InChI: InChI=1S/C16H22N2O3/c1-11-5-3-7-14(12(11)2)18-16(20)9-15(19)17-10-13-6-4-8-21-13/h3,5,7,13H,4,6,8-10H2,1-2H3,(H,17,19)(H,18,20)/t13-/m0/s1
• InChIKey: VMXVNCHGRGHUNO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-[(2S)-oxolan-2-ylmethyl]propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-[(2S)-oxolan-2-ylmethyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[(2S)-tetrahydrofuran-2-ylmethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.18391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9653499
• LogD (pH = 7.4): 1.9653492
• Log P: 1.9653499
• 摩尔折射率: 82.3211 cm^3
• 极化性: 30.969645 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.48
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5