1-[2-(2,2-diphenylethyl)morpholin-4-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 446881
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)CCn2ncnc2)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC(c1ccccc1)c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C23H26N4O2/c28-23(11-12-27-18-24-17-25-27)26-13-14-29-21(16-26)15-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21-22H,11-16H2
• InChIKey: WFQWEVGAFNPFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-(2,2-diphenylethyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7895415
• LogD (pH = 7.4): 2.7897813
• Log P: 2.7897844
• 摩尔折射率: 123.892 cm^3
• 极化性: 43.108856 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.79
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7