4-[(3S)-3-ethylmorpholine-4-carbonyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 749270
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1[C@H](COCC1)CC)c1c2c(C(=O)N(C2)CCc2ncn(c2)C)ccc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C21H26N4O3/c1-3-16-13-28-10-9-25(16)21(27)18-6-4-5-17-19(18)12-24(20(17)26)8-7-15-11-23(2)14-22-15/h4-6,11,14,16H,3,7-10,12-13H2,1-2H3/t16-/m0/s1
• InChIKey: HWQGOTAHGQIEKG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S)-3-ethylmorpholine-4-carbonyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 4-[(3S)-3-ethylmorpholine-4-carbonyl]-2-[2-(1-methylimidazol-4-yl)ethyl]-3H-isoindol-1-one
• 别名: 4-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.900997
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46751863
• LogD (pH = 7.4): 1.1515994
• Log P: 1.1892188
• 摩尔折射率: 107.0148 cm^3
• 极化性: 39.990234 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.39
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5