2-methyl-N-(4-{[(2R)-pyrrolidin-2-ylmethyl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase编号: 336008
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC[C@@H]3NCCC3)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)NC[C@H]1CCCN1
• InChI: InChI=1S/C18H21N3O3/c1-12-16(8-10-24-12)18(23)21-14-6-4-13(5-7-14)17(22)20-11-15-3-2-9-19-15/h4-8,10,15,19H,2-3,9,11H2,1H3,(H,20,22)(H,21,23)/t15-/m1/s1
• InChIKey: JTKHGTKUPSXSPB-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(4-{[(2R)-pyrrolidin-2-ylmethyl]carbamoyl}phenyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-(4-{[(2R)-pyrrolidin-2-ylmethyl]carbamoyl}phenyl)furan-3-carboxamide
• 别名: 2-methyl-N-[4-({[(2R)-pyrrolidin-2-ylmethyl]amino}carbonyl)phenyl]-3-furamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.49
• LOG S: -2.86
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.655093
• LogD (pH = 7.4): -1.319282
• Log P: 1.4214476
• 摩尔折射率: 93.1653 cm^3
• 极化性: 34.423317 Å^3
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.229445
• 质子受体: 3