N3-cyclohexyl-1-cyclopropyl-N5-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 721113
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1c2c(CCO1)cccc2)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H31N3O4/c30-24-21(25(31)27-14-23-20-9-5-4-6-17(20)12-13-33-23)15-29(19-10-11-19)16-22(24)26(32)28-18-7-2-1-3-8-18/h4-6,9,15-16,18-19,23H,1-3,7-8,10-14H2,(H,27,31)(H,28,32)
• InChIKey: DLGJLTAZIAUQSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.725069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7067404
• LogD (pH = 7.4): 2.7067409
• Log P: 2.7067409
• 摩尔折射率: 125.3588 cm^3
• 极化性: 48.008133 Å^3

Provided by Chembridge

• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -6.95