N,N-dimethyl-3-[2-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 478482
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NCCc1oc(cc1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCCc1ccc(o1)C
• InChI: InChI=1S/C19H25N3O3/c1-14-8-10-16(25-14)12-13-20-19(24)21-17-7-5-4-6-15(17)9-11-18(23)22(2)3/h4-8,10H,9,11-13H2,1-3H3,(H2,20,21,24)
• InChIKey: MDGMLJXLSXAXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[2-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• 别名: N,N-dimethyl-3-{2-[({[2-(5-methyl-2-furyl)ethyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.289002
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8680539
• LogD (pH = 7.4): 1.8680534
• Log P: 1.868054
• 摩尔折射率: 99.0372 cm^3
• 极化性: 36.829433 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.57
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7