3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 723582
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2cc3c(OCC3)cc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H30N2O3/c1-17-4-7-21(28-17)14-24-23(26)9-6-18-3-2-11-25(15-18)16-19-5-8-22-20(13-19)10-12-27-22/h4-5,7-8,13,18H,2-3,6,9-12,14-16H2,1H3,(H,24,26)
• InChIKey: UPYICDJJQMSYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.038344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.072488554
• LogD (pH = 7.4): 1.6196986
• Log P: 2.9821088
• 摩尔折射率: 110.7266 cm^3
• 极化性: 42.5184 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.29
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7