N3-cycloheptyl-1-cyclopropyl-N5-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 315877
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCCc1cc(OC)ccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C26H33N3O4/c1-33-21-10-6-7-18(15-21)13-14-27-25(31)22-16-29(20-11-12-20)17-23(24(22)30)26(32)28-19-8-4-2-3-5-9-19/h6-7,10,15-17,19-20H,2-5,8-9,11-14H2,1H3,(H,27,31)(H,28,32)
• InChIKey: WVMPWCKIVMDEEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.84937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.229619
• LogD (pH = 7.4): 3.2296195
• Log P: 3.2296195
• 摩尔折射率: 127.1547 cm^3
• 极化性: 48.79827 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -7.22
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7