4-({[2-(1H-imidazol-1-yl)ethyl](methyl)carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 698554
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2OCCC2)cc1)N(CCn1cncc1)C
• Canonical SMILES: O=C(N(CCn1cncc1)C)Nc1ccc(cc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C19H25N5O3/c1-23(10-11-24-9-8-20-14-24)19(26)22-16-6-4-15(5-7-16)18(25)21-13-17-3-2-12-27-17/h4-9,14,17H,2-3,10-13H2,1H3,(H,21,25)(H,22,26)
• InChIKey: LBNLTHCXQONZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(1H-imidazol-1-yl)ethyl](methyl)carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({[2-(imidazol-1-yl)ethyl](methyl)carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-({[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]carbonyl}amino)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.846889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19288066
• LogD (pH = 7.4): 0.6572169
• Log P: 0.72459507
• 摩尔折射率: 103.5614 cm^3
• 极化性: 38.472874 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.17
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7