3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 315098
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)N(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1cccc2c1oc(c2C)CC)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-3-19-15(2)17-8-4-9-18(20(17)27-19)23-21(26)24(11-6-12-25)14-16-7-5-10-22-13-16/h4-5,7-10,13,25H,3,6,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: LNPPDACCFUIWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-(3-hydroxypropyl)-1-(pyridin-3-ylmethyl)urea
• 别名: N'-(2-ethyl-3-methyl-1-benzofuran-7-yl)-N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.449051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5238197
• LogD (pH = 7.4): 2.5950038
• Log P: 2.5960498
• 摩尔折射率: 106.5605 cm^3
• 极化性: 40.925854 Å^3
• 极化表面积: 78.6 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.91
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7