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

• ChemBase编号: 402678
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N(CC2OCCC2)CC2CCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)NC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C19H26N6O2/c1-24-22-18(21-23-24)15-7-9-16(10-8-15)20-19(26)25(12-14-4-2-5-14)13-17-6-3-11-27-17/h7-10,14,17H,2-6,11-13H2,1H3,(H,20,26)
• InChIKey: SSWLXCHJUGYBAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.722177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.209414
• LogD (pH = 7.4): 3.209412
• Log P: 3.209414
• 摩尔折射率: 126.767 cm^3
• 极化性: 39.258842 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6