3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 363212
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(on1)CCC(=O)N(Cc1cc(OC)ccc1)CC=C)c1occc1
• Canonical SMILES: C=CCN(C(=O)CCc1onc(n1)c1ccco1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H21N3O4/c1-3-11-23(14-15-6-4-7-16(13-15)25-2)19(24)10-9-18-21-20(22-27-18)17-8-5-12-26-17/h3-8,12-13H,1,9-11,14H2,2H3
• InChIKey: LSSPNTHHCAMJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.147677
• LogD (pH = 7.4): 3.147677
• Log P: 3.147677
• 摩尔折射率: 111.6642 cm^3
• 极化性: 38.57782 Å^3
• 极化表面积: 81.6 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: 0
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 9