N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 506602
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C18H20N4O3/c23-17(16-6-4-13(25-16)11-22-7-1-2-8-22)19-10-12-3-5-14-15(9-12)21-18(24)20-14/h3-6,9H,1-2,7-8,10-11H2,(H,19,23)(H2,20,21,24)
• InChIKey: XMOLKFYXDANFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5-(1-pyrrolidinylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.676368
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1002575
• LogD (pH = 7.4): 0.6500511
• Log P: 1.2716408
• 摩尔折射率: 96.9346 cm^3
• 极化性: 34.931416 Å^3
• 极化表面积: 86.61 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: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.43
• 极化表面积: 94.13 Å^2
• 可自由旋转的化学键: 5