N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(furan-2-yl)-2-oxoacetamide

• ChemBase编号: 414776
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: C(=O)(C(=O)NCC1CN(Cc2c(Cl)cncc2)CC1)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCC1CCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C17H18ClN3O3/c18-14-9-19-5-3-13(14)11-21-6-4-12(10-21)8-20-17(23)16(22)15-2-1-7-24-15/h1-3,5,7,9,12H,4,6,8,10-11H2,(H,20,23)
• InChIKey: NRGLGNDUCORCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.489127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33435103
• LogD (pH = 7.4): 1.0207587
• Log P: 1.1627079
• 摩尔折射率: 90.1953 cm^3
• 极化性: 34.623116 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.29
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6