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

• ChemBase编号: 593781
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(NCC1OCCc2c1cccc2)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O3/c30-23(27-16-22-20-7-2-1-5-17(20)13-14-31-22)10-12-25-29-28-24(32-25)11-9-18-15-26-21-8-4-3-6-19(18)21/h1-8,15,22,26H,9-14,16H2,(H,27,30)
• InChIKey: FYQNIXCGKBYCDO-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-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.119012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5972347
• LogD (pH = 7.4): 2.597235
• Log P: 2.597235
• 摩尔折射率: 122.5225 cm^3
• 极化性: 47.327442 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -6.15
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 8