N3-cycloheptyl-1-cyclopropyl-N5-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 849579
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1occc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NCc1ccco1
• InChI: InChI=1S/C22H27N3O4/c26-20-18(21(27)23-12-17-8-5-11-29-17)13-25(16-9-10-16)14-19(20)22(28)24-15-6-3-1-2-4-7-15/h5,8,11,13-16H,1-4,6-7,9-10,12H2,(H,23,27)(H,24,28)
• InChIKey: PVMXRYAJZZVKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-cyclopropyl-N5-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-cyclopropyl-N5-(furan-2-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-N'-(2-furylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.011472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1588757
• LogD (pH = 7.4): 2.1588752
• Log P: 2.1588762
• 摩尔折射率: 108.3274 cm^3
• 极化性: 41.32987 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -6.04
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6