1-ethyl-2-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 505553
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c2nnn(c2)CC2ON=C(C2)CC)nc2c(n1CC)cccc2
• Canonical SMILES: CCC1=NOC(C1)Cn1nnc(c1)c1nc2c(n1CC)cccc2
• InChI: InChI=1S/C17H20N6O/c1-3-12-9-13(24-20-12)10-22-11-15(19-21-22)17-18-14-7-5-6-8-16(14)23(17)4-2/h5-8,11,13H,3-4,9-10H2,1-2H3
• InChIKey: TWDPFUZEQGYNST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,2,3-triazol-4-yl}-1,3-benzodiazole
• 别名: 1-ethyl-2-{1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3039663
• LogD (pH = 7.4): 3.318249
• Log P: 3.3184328
• 摩尔折射率: 111.571 cm^3
• 极化性: 36.12355 Å^3
• 极化表面积: 70.12 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.24
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5