5-ethyl-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 717299
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(Cc2ncccc2C)C(C)C)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N(C(C)C)Cc1ncccc1C
• InChI: InChI=1S/C22H31N3O2/c1-5-20-18(14-24-11-6-7-12-24)13-21(27-20)22(26)25(16(2)3)15-19-17(4)9-8-10-23-19/h8-10,13,16H,5-7,11-12,14-15H2,1-4H3
• InChIKey: RXQWPCYCZVPPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-isopropyl-N-[(3-methylpyridin-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-isopropyl-N-[(3-methylpyridin-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6390458
• LogD (pH = 7.4): 2.4681416
• Log P: 3.2758398
• 摩尔折射率: 109.2202 cm^3
• 极化性: 41.462784 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.33
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7