3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-[5-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 859071
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(nnnc1)c1c(NC(=O)NCC(c2occc2)N(CC)CC)cc(cc1)C
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)Nc1cc(C)ccc1n1cnnn1)CC
• InChI: InChI=1S/C19H25N7O2/c1-4-25(5-2)17(18-7-6-10-28-18)12-20-19(27)22-15-11-14(3)8-9-16(15)26-13-21-23-24-26/h6-11,13,17H,4-5,12H2,1-3H3,(H2,20,22,27)
• InChIKey: MRRXSPZKJDSSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-[5-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-[5-methyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-(diethylamino)-2-(2-furyl)ethyl]-N'-[5-methyl-2-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.439604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25875312
• LogD (pH = 7.4): 1.5075929
• Log P: 2.2286797
• 摩尔折射率: 110.6605 cm^3
• 极化性: 40.641705 Å^3
• 极化表面积: 101.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.4
• 极化表面积: 101.11 Å^2
• 可自由旋转的化学键: 8