N3-butyl-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 615135
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCCC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCCCC
• InChI: InChI=1S/C26H35N3O4/c1-3-4-14-27-24(31)21-17-29(15-16-33-2)18-22(23(21)30)25(32)28-19-26(12-8-9-13-26)20-10-6-5-7-11-20/h5-7,10-11,17-18H,3-4,8-9,12-16,19H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: GXNXPTZGBNKYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-butyl-1-(2-methoxyethyl)-4-oxo-N'-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• 极化性: 49.539436 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.939286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1231952
• LogD (pH = 7.4): 3.1231956
• Log P: 3.1231956
• 摩尔折射率: 129.0517 cm^3

Provided by Chembridge

• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -6.43