3-({[1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl}amino)-N,4-dimethylbenzamide

• ChemBase编号: 720538
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)Nc2cc(C(=O)NC)ccc2C)CCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NC1CCCN(C1)C(=O)c1ccco1)C
• InChI: InChI=1S/C20H24N4O4/c1-13-7-8-14(18(25)21-2)11-16(13)23-20(27)22-15-5-3-9-24(12-15)19(26)17-6-4-10-28-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3,(H,21,25)(H2,22,23,27)
• InChIKey: JWLREZKLJDMUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl}amino)-N,4-dimethylbenzamide
• IUPAC传统名: 3-({[1-(furan-2-carbonyl)piperidin-3-yl]carbamoyl}amino)-N,4-dimethylbenzamide
• 别名: 3-[({[1-(2-furoyl)piperidin-3-yl]amino}carbonyl)amino]-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.345172
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3143487
• LogD (pH = 7.4): 1.3143485
• Log P: 1.3143489
• 摩尔折射率: 106.0736 cm^3
• 极化性: 38.78508 Å^3
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.29
• LOG S: -3.1
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 4