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

• ChemBase编号: 325903
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N4O3/c1-25(14-16-6-4-5-11-27-16)21(26)10-9-19-23-24-20(28-19)12-15-13-22-18-8-3-2-7-17(15)18/h2-3,7-8,13,16,22H,4-6,9-12,14H2,1H3
• InChIKey: NYLBILAXSRLMJU-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-methyl-N-(oxan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(oxan-2-ylmethyl)propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4623467
• LogD (pH = 7.4): 1.4623468
• Log P: 1.4623468
• 摩尔折射率: 107.038 cm^3
• 极化性: 41.577457 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 0.58
• LOG S: -4.79
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7