2-methyl-N-(4-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase编号: 863120
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)Nc2ccc(C(=O)N[C@H](c3ncccc3C)C)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C21H21N3O3/c1-13-5-4-11-22-19(13)14(2)23-20(25)16-6-8-17(9-7-16)24-21(26)18-10-12-27-15(18)3/h4-12,14H,1-3H3,(H,23,25)(H,24,26)/t14-/m0/s1
• InChIKey: AYEDAHUFXJEUNC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(4-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}phenyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-(4-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}phenyl)furan-3-carboxamide
• 别名: 2-methyl-N-[4-({[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}carbonyl)phenyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.217602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1017659
• LogD (pH = 7.4): 3.1490653
• Log P: 3.149712
• 摩尔折射率: 104.6983 cm^3
• 极化性: 38.549885 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.45
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5