3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide

• ChemBase编号: 646834
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H31N5O3/c30-21(26-17-24(9-3-4-10-24)29-11-13-31-14-12-29)7-8-22-27-28-23(32-22)15-18-16-25-20-6-2-1-5-19(18)20/h1-2,5-6,16,25H,3-4,7-15,17H2,(H,26,30)
• InChIKey: JPMFYCQXXGTYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.186088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28504014
• LogD (pH = 7.4): 1.2263752
• Log P: 1.4541277
• 摩尔折射率: 122.682 cm^3
• 极化性: 47.900017 Å^3
• 极化表面积: 96.28 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: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -4.05
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 8