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

• ChemBase编号: 476012
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N5O3/c31-25(30(17-20-4-3-13-32-20)16-18-9-11-26-12-10-18)8-7-23-28-29-24(33-23)14-19-15-27-22-6-2-1-5-21(19)22/h1-2,5-6,9-12,15,20,27H,3-4,7-8,13-14,16-17H2
• InChIKey: BWJKPKWZSPHDQZ-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-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4149753
• LogD (pH = 7.4): 1.5229592
• Log P: 1.5245788
• 摩尔折射率: 124.8927 cm^3
• 极化性: 48.42717 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -5.2
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 9