N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-2-(furan-2-yl)-2-oxoacetamide

• ChemBase编号: 703498
• 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(Cc2cnc(Cl)cc2)CC1)c1occc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCC(C1)CNC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C17H18ClN3O3/c18-15-4-3-12(8-19-15)10-21-6-5-13(11-21)9-20-17(23)16(22)14-2-1-7-24-14/h1-4,7-8,13H,5-6,9-11H2,(H,20,23)
• InChIKey: QTWCFFQSLUSMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-2-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.740352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.048242904
• LogD (pH = 7.4): 1.2590741
• Log P: 1.3828851
• 摩尔折射率: 91.2566 cm^3
• 极化性: 34.665012 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: 0.47
• LOG S: -2.14
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6