N-ethyl-N'-(4-methylphenyl)-N-[3-(morpholin-4-yl)propyl]propanediamide

• ChemBase编号: 471977
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(CCCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)CC(=O)Nc1ccc(cc1)C)CCCN1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-3-22(10-4-9-21-11-13-25-14-12-21)19(24)15-18(23)20-17-7-5-16(2)6-8-17/h5-8H,3-4,9-15H2,1-2H3,(H,20,23)
• InChIKey: YRKXXGNQTLUDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N'-(4-methylphenyl)-N-[3-(morpholin-4-yl)propyl]propanediamide
• IUPAC传统名: N-ethyl-N'-(4-methylphenyl)-N-[3-(morpholin-4-yl)propyl]propanediamide
• 别名: N-ethyl-N'-(4-methylphenyl)-N-(3-morpholin-4-ylpropyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.167404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059795897
• LogD (pH = 7.4): 1.3544871
• Log P: 1.4739273
• 摩尔折射率: 100.6295 cm^3
• 极化性: 38.089245 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8