4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 624122
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H22N4O5/c1-11-7-20(8-12(2)27-11)17(23)9-21-18(24)22(13(3)19-21)14-4-5-15-16(6-14)26-10-25-15/h4-6,11-12H,7-10H2,1-3H3/t11-,12+
• InChIKey: INIDZSCGCPVBGK-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yl)-2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-5-methyl-1,2,4-triazol-3-one
• 别名: 4-(1,3-benzodioxol-5-yl)-2-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.5263815
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.90172803
• LogD (pH = 7.4): 0.90172803
• Log P: 0.90172803
• 摩尔折射率: 94.1158 cm^3
• 极化性: 36.661697 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.53
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3