(2R,6S)-4-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-2,6-dimethylmorpholine

• ChemBase编号: 773910
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(nc(n1)C)CCN1C[C@@H](O[C@@H](C1)C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: C[C@@H]1CN(CCc2nc(nn2c2ccc3c(c2)OCCO3)C)C[C@@H](O1)C
• InChI: InChI=1S/C19H26N4O3/c1-13-11-22(12-14(2)26-13)7-6-19-20-15(3)21-23(19)16-4-5-17-18(10-16)25-9-8-24-17/h4-5,10,13-14H,6-9,11-12H2,1-3H3/t13-,14+
• InChIKey: QVBMXZBFYZGRJH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5635815
• LogD (pH = 7.4): 1.9387218
• Log P: 2.0885828
• 摩尔折射率: 99.6568 cm^3
• 极化性: 38.73757 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.15
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 4