5-{[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 559324
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)Cn1nnc(c1)C1CC=CCC1)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(cc2)Cn1nnc(c1)C1CCC=CC1)C
• InChI: InChI=1S/C18H21N5O/c1-21-16-9-8-13(10-17(16)22(2)18(21)24)11-23-12-15(19-20-23)14-6-4-3-5-7-14/h3-4,8-10,12,14H,5-7,11H2,1-2H3
• InChIKey: UABBBOHTVJOZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{[4-(cyclohex-3-en-1-yl)-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-[(4-cyclohex-3-en-1-yl-1H-1,2,3-triazol-1-yl)methyl]-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8898125
• LogD (pH = 7.4): 2.8898163
• Log P: 2.8898163
• 摩尔折射率: 105.0099 cm^3
• 极化性: 34.72952 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.76
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 3