3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 684783
• 分子式: C14H23N3O3S2
• 平均质量: 345.48072
• 单一同位素质量: 345.11808361
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N(Cc2nc(sc2)C)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C14H23N3O3S2/c1-11-15-12(9-21-11)8-17(3)14(18)4-6-16(2)13-5-7-22(19,20)10-13/h9,13H,4-8,10H2,1-3H3
• InChIKey: XGYPZKMNNFRHDP-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-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~1~,N~3~-dimethyl-N~1~-[(2-methyl-1,3-thiazol-4-yl)methyl]-beta-alaninamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6629932
• LogD (pH = 7.4): -1.252802
• Log P: -1.0865388
• 摩尔折射率: 86.6782 cm^3
• 极化性: 34.536156 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.13
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6