4-({[(5-methylfuran-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 508084
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2OCCC2)cc1)NCc1oc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1ccc(o1)C
• InChI: InChI=1S/C19H23N3O4/c1-13-4-9-17(26-13)12-21-19(24)22-15-7-5-14(6-8-15)18(23)20-11-16-3-2-10-25-16/h4-9,16H,2-3,10-12H2,1H3,(H,20,23)(H2,21,22,24)
• InChIKey: KILOMGXZDKHGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-methylfuran-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({[(5-methylfuran-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[({[(5-methyl-2-furyl)methyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.941717
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5782729
• LogD (pH = 7.4): 1.578272
• Log P: 1.5782732
• 摩尔折射率: 98.8774 cm^3
• 极化性: 36.61098 Å^3
• 极化表面积: 92.6 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: 3
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 6