N-(9H-fluoren-9-yl)-6-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 660049
• 分子式: C30H25N5O3
• 平均质量: 503.5512
• 单一同位素质量: 503.19573969
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1oc(nn1)c1ccccc1)C)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1c2ccccc2c2c1cccc2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C30H25N5O3/c1-35(18-26-33-34-30(38-26)19-9-3-2-4-10-19)17-20-15-16-25(28(36)31-20)29(37)32-27-23-13-7-5-11-21(23)22-12-6-8-14-24(22)27/h2-16,27H,17-18H2,1H3,(H,31,36)(H,32,37)
• InChIKey: BGHGLEPLJRXPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-6-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-6-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-9H-fluoren-9-yl-6-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.16497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2512312
• LogD (pH = 7.4): 2.8535852
• Log P: 2.8712902
• 摩尔折射率: 157.8685 cm^3
• 极化性: 56.681477 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -6.62
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 7