3-methyl-1-(2-methyl-1-benzofuran-5-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 500855
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N(CC1CN(c2ccccc2)CC1)C)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C22H25N3O2/c1-16-12-18-13-19(8-9-21(18)27-16)23-22(26)24(2)14-17-10-11-25(15-17)20-6-4-3-5-7-20/h3-9,12-13,17H,10-11,14-15H2,1-2H3,(H,23,26)
• InChIKey: XWYKCYHZMDNWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methyl-1-benzofuran-5-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 3-methyl-1-(2-methyl-1-benzofuran-5-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
• 别名: N-methyl-N'-(2-methyl-1-benzofuran-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.179453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5074632
• LogD (pH = 7.4): 3.6566849
• Log P: 3.6589627
• 摩尔折射率: 109.4497 cm^3
• 极化性: 41.710083 Å^3
• 极化表面积: 48.72 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: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.01
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4