3-[2-(dimethylamino)ethyl]-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 843001
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N(CC2OCCC2)CCN(C)C)cc1
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(cc1)n1nnnc1C)CC1CCCO1)C
• InChI: InChI=1S/C18H27N7O2/c1-14-20-21-22-25(14)16-8-6-15(7-9-16)19-18(26)24(11-10-23(2)3)13-17-5-4-12-27-17/h6-9,17H,4-5,10-13H2,1-3H3,(H,19,26)
• InChIKey: SJULTWXXOLYBFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.358667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9305775
• LogD (pH = 7.4): -0.17496552
• Log P: 0.9224854
• 摩尔折射率: 107.0405 cm^3
• 极化性: 39.672043 Å^3
• 极化表面积: 88.41 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7