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

• ChemBase编号: 499824
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)Cc1ccco1
• InChI: InChI=1S/C27H27N3O3/c1-20-17-25(31)26(27(32)29(2)19-23-12-8-16-33-23)24(14-13-21-9-4-3-5-10-21)30(20)18-22-11-6-7-15-28-22/h3-12,15-17H,13-14,18-19H2,1-2H3
• InChIKey: NJCPIOJRTBRNLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7451158
• LogD (pH = 7.4): 3.7622616
• Log P: 3.762485
• 摩尔折射率: 130.3962 cm^3
• 极化性: 48.70505 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.75
• LOG S: -5.08
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 8