N-[4-({ethyl[(5-methylfuran-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 696515
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(oc(cc1)C)CN(C(=O)COc1ccc(NC(=O)CC)cc1)CC
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1)NC(=O)CC)Cc1ccc(o1)C
• InChI: InChI=1S/C19H24N2O4/c1-4-18(22)20-15-7-10-16(11-8-15)24-13-19(23)21(5-2)12-17-9-6-14(3)25-17/h6-11H,4-5,12-13H2,1-3H3,(H,20,22)
• InChIKey: VWMRDJSJWJDYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({ethyl[(5-methylfuran-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({ethyl[(5-methylfuran-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{ethyl[(5-methyl-2-furyl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.759831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2133026
• LogD (pH = 7.4): 2.2133026
• Log P: 2.2133026
• 摩尔折射率: 96.6131 cm^3
• 极化性: 36.37835 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.16
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8