1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 346865
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)NCc1ccc2c(c1)CC(O2)(C)C)C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)7-15-20-16(23-22-15)21-17(24)19-10-12-5-6-14-13(8-12)9-18(3,4)25-14/h5-6,8,11H,7,9-10H2,1-4H3,(H3,19,20,21,22,23,24)
• InChIKey: WHDGWGZTZRJDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]urea
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N'-(5-isobutyl-4H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 8.660949
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5648801
• LogD (pH = 7.4): 2.5448427
• Log P: 2.5654454
• 摩尔折射率: 98.7983 cm^3
• 极化性: 36.41463 Å^3
• 极化表面积: 91.93 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: 4
• 质子供体: 3
• Log P: 3.96
• LOG S: -5.08
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5