3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 328502
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N(Cc2nc(on2)C(C)C)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H26N4O4S/c1-11(2)15-16-13(17-23-15)9-19(4)14(20)5-7-18(3)12-6-8-24(21,22)10-12/h11-12H,5-10H2,1-4H3
• InChIKey: VGTUJGZNNUEVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~1~-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7469815
• LogD (pH = 7.4): -0.3363934
• Log P: -0.17012504
• 摩尔折射率: 91.3202 cm^3
• 极化性: 35.584896 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.16
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7