N'-(3-ethylphenyl)-N-[(2-methyloxolan-2-yl)methyl]butanediamide

• ChemBase编号: 513103
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCC(=O)NCC1(OCCC1)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCC1(C)CCCO1
• InChI: InChI=1S/C18H26N2O3/c1-3-14-6-4-7-15(12-14)20-17(22)9-8-16(21)19-13-18(2)10-5-11-23-18/h4,6-7,12H,3,5,8-11,13H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: XBZIFXCTYQETHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-[(2-methyloxolan-2-yl)methyl]butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-[(2-methyloxolan-2-yl)methyl]succinamide
• 别名: N-(3-ethylphenyl)-N'-[(2-methyltetrahydrofuran-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.16783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.109708
• LogD (pH = 7.4): 2.109708
• Log P: 2.109708
• 摩尔折射率: 91.0683 cm^3
• 极化性: 34.72118 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.88
• LOG S: -3.98
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7