N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 792744
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(c2c(o1)cccc2)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-12(2)18-20-9-10-22(18)14(4)19(23)21-11-17-13(3)15-7-5-6-8-16(15)24-17/h5-10,12,14H,11H2,1-4H3,(H,21,23)
• InChIKey: VYVWEOAWKOIISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.33513
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2748384
• LogD (pH = 7.4): 3.0929132
• Log P: 3.2255387
• 摩尔折射率: 93.2214 cm^3
• 极化性: 36.89701 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.94
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5