N-(3-ethylphenyl)-N'-[4-(morpholin-4-yl)butan-2-yl]butanediamide

• ChemBase编号: 431209
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(CCC(NC(=O)CCC(=O)Nc2cc(ccc2)CC)C)CCOCC1
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NC(CCN1CCOCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-3-17-5-4-6-18(15-17)22-20(25)8-7-19(24)21-16(2)9-10-23-11-13-26-14-12-23/h4-6,15-16H,3,7-14H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: DCSIGUDAORNGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-N'-[4-(morpholin-4-yl)butan-2-yl]butanediamide
• IUPAC传统名: N-(3-ethylphenyl)-N'-[4-(morpholin-4-yl)butan-2-yl]succinamide
• 别名: N-(3-ethylphenyl)-N'-(1-methyl-3-morpholin-4-ylpropyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.170941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.01744033
• LogD (pH = 7.4): 1.4873893
• Log P: 1.6872213
• 摩尔折射率: 104.5532 cm^3
• 极化性: 39.928856 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9