N-{2-methyl-4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}furan-2-carboxamide

• ChemBase编号: 394031
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2cc(c(NC(=O)c3occc3)cc2)C)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(c(c1)C)NC(=O)c1ccco1)C
• InChI: InChI=1S/C22H24N2O3/c1-4-7-18-9-5-8-16(3)24(18)22(26)17-11-12-19(15(2)14-17)23-21(25)20-10-6-13-27-20/h4-6,8,10-14,16,18H,1,7,9H2,2-3H3,(H,23,25)/t16-,18-/m1/s1
• InChIKey: RTBNDIDZNKVVOE-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}furan-2-carboxamide
• IUPAC传统名: N-{2-methyl-4-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]phenyl}furan-2-carboxamide
• 别名: N-(4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2-methylphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.325549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0773954
• LogD (pH = 7.4): 4.0773473
• Log P: 4.077396
• 摩尔折射率: 109.0067 cm^3
• 极化性: 39.765438 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.53
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5