3-(2-methyl-1-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 822686
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(N(Cc1ccncc1)CC1OCCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H23N3O3/c1-15-11-17-12-18(4-5-20(17)27-15)23-21(25)24(14-19-3-2-10-26-19)13-16-6-8-22-9-7-16/h4-9,11-12,19H,2-3,10,13-14H2,1H3,(H,23,25)
• InChIKey: MLZBFWWHLXTXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(2-methyl-1-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(2-methyl-1-benzofuran-5-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.113857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4992466
• LogD (pH = 7.4): 2.607217
• Log P: 2.6088371
• 摩尔折射率: 104.0923 cm^3
• 极化性: 40.343456 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.21
• LOG S: -2.45
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5