N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 425873
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(NCC1OCCc2c1cccc2)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O3/c29-22(26-15-21-19-7-2-1-5-16(19)11-12-30-21)9-10-23-27-28-24(31-23)13-17-14-25-20-8-4-3-6-18(17)20/h1-8,14,21,25H,9-13,15H2,(H,26,29)
• InChIKey: WNQANSYCIUEQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.022515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.152666
• LogD (pH = 7.4): 2.152666
• Log P: 2.152666
• 摩尔折射率: 117.9215 cm^3
• 极化性: 45.561016 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -5.67
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7