N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-en-1-yl)butanamide

• ChemBase编号: 605676
• 分子式: C20H25N3O5S
• 平均质量: 419.4946
• 单一同位素质量: 419.15149192
• SMILES: S1(=O)(=O)CC(N(C(=O)CCCc2nc(no2)c2cc(OC)ccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)C(=O)CCCc1onc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O5S/c1-3-11-23(16-10-12-29(25,26)14-16)19(24)9-5-8-18-21-20(22-28-18)15-6-4-7-17(13-15)27-2/h3-4,6-7,13,16H,1,5,8-12,14H2,2H3
• InChIKey: NFDBWMBSNKBAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-en-1-yl)butanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-en-1-yl)butanamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6324984
• LogD (pH = 7.4): 1.6324987
• Log P: 1.6324987
• 摩尔折射率: 119.8127 cm^3
• 极化性: 42.94825 Å^3
• 极化表面积: 102.6 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: 7
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.99
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 9