5-(2-cyclopropyl-1H-imidazol-1-yl)-1,3-diethyl-6-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 772095
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(=O)n(c2c(n1CC)cc(c(n1c(ncc1)C1CC1)c2)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(c(c2)C)n1ccnc1C1CC1)CC
• InChI: InChI=1S/C18H22N4O/c1-4-20-15-10-12(3)14(11-16(15)21(5-2)18(20)23)22-9-8-19-17(22)13-6-7-13/h8-11,13H,4-7H2,1-3H3
• InChIKey: QRHUEWDEFVTFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopropyl-1H-imidazol-1-yl)-1,3-diethyl-6-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-(2-cyclopropylimidazol-1-yl)-1,3-diethyl-6-methyl-1,3-benzodiazol-2-one
• 别名: 5-(2-cyclopropyl-1H-imidazol-1-yl)-1,3-diethyl-6-methyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2679248
• LogD (pH = 7.4): 3.055695
• Log P: 3.128471
• 摩尔折射率: 100.5533 cm^3
• 极化性: 34.689056 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.0
• 极化表面积: 44.75 Å^2
• 可自由旋转的化学键: 4