2-[3-(2-methyl-1H-imidazol-1-yl)propanamido]-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 409463
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c(NC(=O)CCn2c(ncc2)C)cccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)CCn1ccnc1C
• InChI: InChI=1S/C20H27N5O3/c1-16-21-8-11-25(16)9-6-19(26)23-18-5-3-2-4-17(18)20(27)22-7-10-24-12-14-28-15-13-24/h2-5,8,11H,6-7,9-10,12-15H2,1H3,(H,22,27)(H,23,26)
• InChIKey: WKRRJYKHLBKYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methyl-1H-imidazol-1-yl)propanamido]-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[3-(2-methylimidazol-1-yl)propanamido]-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 2-{[3-(2-methyl-1H-imidazol-1-yl)propanoyl]amino}-N-(2-morpholin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.596611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7346526
• LogD (pH = 7.4): 0.61566585
• Log P: 0.87527496
• 摩尔折射率: 108.4802 cm^3
• 极化性: 40.616 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.89
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8