4-cyano-N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 724739
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(oc(c(c1)C)C)CN1CC(CNC(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C20H23N3O2/c1-14-9-19(25-15(14)2)13-23-8-7-17(12-23)11-22-20(24)18-5-3-16(10-21)4-6-18/h3-6,9,17H,7-8,11-13H2,1-2H3,(H,22,24)
• InChIKey: QKMYYHSGYVCJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-cyano-N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 4-cyano-N-({1-[(4,5-dimethyl-2-furyl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.541051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48382476
• LogD (pH = 7.4): 1.2423832
• Log P: 2.4857557
• 摩尔折射率: 98.5184 cm^3
• 极化性: 36.820827 Å^3
• 极化表面积: 69.27 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: 1
• Log P: 2.46
• LOG S: -4.03
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 5