1-[cyclopropyl(pyridin-2-yl)methyl]-1-methyl-3-(2-methyl-1-benzofuran-7-yl)urea

• ChemBase编号: 738155
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(N(C(C1CC1)c1ncccc1)C)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: O=C(N(C(c1ccccn1)C1CC1)C)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C20H21N3O2/c1-13-12-15-6-5-8-17(19(15)25-13)22-20(24)23(2)18(14-9-10-14)16-7-3-4-11-21-16/h3-8,11-12,14,18H,9-10H2,1-2H3,(H,22,24)
• InChIKey: JNRUSGVPDHDCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(pyridin-2-yl)methyl]-1-methyl-3-(2-methyl-1-benzofuran-7-yl)urea
• IUPAC传统名: 1-[cyclopropyl(pyridin-2-yl)methyl]-1-methyl-3-(2-methyl-1-benzofuran-7-yl)urea
• 别名: N-[cyclopropyl(pyridin-2-yl)methyl]-N-methyl-N'-(2-methyl-1-benzofuran-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.445351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.250258
• LogD (pH = 7.4): 3.2640371
• Log P: 3.2642536
• 摩尔折射率: 97.0027 cm^3
• 极化性: 37.821117 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.79
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4