1-[(3-ethoxyphenyl)methyl]-3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methylurea

• ChemBase编号: 641871
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1cc(OCC)ccc1)C
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)Nc1ncn(n1)CC)C
• InChI: InChI=1S/C15H21N5O2/c1-4-20-11-16-14(18-20)17-15(21)19(3)10-12-7-6-8-13(9-12)22-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,17,18,21)
• InChIKey: MLTGPWPFDCOIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxyphenyl)methyl]-3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methylurea
• IUPAC传统名: 1-[(3-ethoxyphenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea
• 别名: N-(3-ethoxybenzyl)-N'-(1-ethyl-1H-1,2,4-triazol-3-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.641628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0253067
• LogD (pH = 7.4): 2.0252833
• Log P: 2.025307
• 摩尔折射率: 97.9876 cm^3
• 极化性: 31.692554 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.34
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6