6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 594687
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCC1OCCC1)CCc1ccccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H29N3O3/c1-19-16-24(30)25(26(31)28-17-22-8-5-15-32-22)23(10-9-20-6-3-2-4-7-20)29(19)18-21-11-13-27-14-12-21/h2-4,6-7,11-14,16,22H,5,8-10,15,17-18H2,1H3,(H,28,31)
• InChIKey: QYUKWPDUSDVJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.136931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0690145
• LogD (pH = 7.4): 3.090918
• Log P: 3.0912063
• 摩尔折射率: 127.2729 cm^3
• 极化性: 47.73618 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.69
• LOG S: -5.21
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8