5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 842493
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)oc(cc1)Cn1cncc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cncc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-23(13-17-9-11-25(14-17)18-5-3-2-4-6-18)21(26)20-8-7-19(27-20)15-24-12-10-22-16-24/h2-8,10,12,16-17H,9,11,13-15H2,1H3
• InChIKey: DCKUCQSSYPGSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.378991
• LogD (pH = 7.4): 1.992812
• Log P: 2.0566802
• 摩尔折射率: 105.7301 cm^3
• 极化性: 39.260754 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.1
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6