3-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-ethyl-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 787824
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nnnc1)c1cc(NC(=O)N(CC2CCOCC2)CC)c(c(c1)C)C
• Canonical SMILES: CCN(C(=O)Nc1cc(cc(c1C)C)n1cnnn1)CC1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c1-4-23(11-15-5-7-26-8-6-15)18(25)20-17-10-16(9-13(2)14(17)3)24-12-19-21-22-24/h9-10,12,15H,4-8,11H2,1-3H3,(H,20,25)
• InChIKey: BMHWDNZNECBRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-ethyl-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-[2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-1-ethyl-1-(oxan-4-ylmethyl)urea
• 别名: N'-[2,3-dimethyl-5-(1H-tetrazol-1-yl)phenyl]-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.293217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1676247
• LogD (pH = 7.4): 2.1676242
• Log P: 2.1676247
• 摩尔折射率: 104.4505 cm^3
• 极化性: 38.070007 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5