methyl 1-(3-butanamido-4-methylbenzoyl)aziridine-2-carboxylate

• ChemBase编号: 659704
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: N1(C(C1)C(=O)OC)C(=O)c1cc(NC(=O)CCC)c(cc1)C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)N1CC1C(=O)OC
• InChI: InChI=1S/C16H20N2O4/c1-4-5-14(19)17-12-8-11(7-6-10(12)2)15(20)18-9-13(18)16(21)22-3/h6-8,13H,4-5,9H2,1-3H3,(H,17,19)
• InChIKey: HOBPGSZGBICETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-butanamido-4-methylbenzoyl)aziridine-2-carboxylate
• IUPAC传统名: methyl 1-(3-butanamido-4-methylbenzoyl)aziridine-2-carboxylate
• 别名: methyl 1-[3-(butyrylamino)-4-methylbenzoyl]aziridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.945503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8317832
• LogD (pH = 7.4): 1.831783
• Log P: 1.8317832
• 摩尔折射率: 82.6919 cm^3
• 极化性: 30.937078 Å^3
• 极化表面积: 75.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.89
• 极化表面积: 75.48 Å^2
• 可自由旋转的化学键: 6