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

• ChemBase编号: 664216
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)Nc2c(C(=O)NCCN3C(=O)CCCC3)cccc2)c(occ1)C
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1ccccc1NC(=O)c1ccoc1C
• InChI: InChI=1S/C20H23N3O4/c1-14-15(9-13-27-14)20(26)22-17-7-3-2-6-16(17)19(25)21-10-12-23-11-5-4-8-18(23)24/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3,(H,21,25)(H,22,26)
• InChIKey: KPXYPCWEMBNBIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.251891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.046364
• LogD (pH = 7.4): 2.0463586
• Log P: 2.0463643
• 摩尔折射率: 103.0163 cm^3
• 极化性: 37.81984 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.89
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6