3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-(2-ethyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 793857
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCC(c1oc(cc1)C)N(C)C)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-5-18-22-14-8-7-13(10-15(14)23-18)21-19(25)20-11-16(24(3)4)17-9-6-12(2)26-17/h6-10,16H,5,11H2,1-4H3,(H,22,23)(H2,20,21,25)
• InChIKey: FHKKNXJMJQVTEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-(2-ethyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC传统名: 3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-(2-ethyl-3H-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-N'-(2-ethyl-1H-benzimidazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.271439
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.50612044
• LogD (pH = 7.4): 1.8516908
• Log P: 2.2736382
• 摩尔折射率: 102.315 cm^3
• 极化性: 39.531662 Å^3
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 6