N-({1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 679619
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C21H23ClN2O3/c22-18-5-6-19-17(10-18)9-16(14-27-19)13-24-7-1-3-15(12-24)11-23-21(25)20-4-2-8-26-20/h2,4-6,8-10,15H,1,3,7,11-14H2,(H,23,25)
• InChIKey: LEUKBHSMILAKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37450802
• LogD (pH = 7.4): 2.1441598
• Log P: 2.898702
• 摩尔折射率: 106.5889 cm^3
• 极化性: 40.49159 Å^3
• 极化表面积: 54.71 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: 4.06
• LOG S: -5.49
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5