N-({4-hydroxy-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 678957
• 分子式: C14H23N3O4S2
• 平均质量: 361.48012
• 单一同位素质量: 361.11299823
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)Cc2nc(sc2)C)CCC1)O)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC(CC1)(O)CNS(=O)(=O)C
• InChI: InChI=1S/C14H23N3O4S2/c1-11-16-12(9-22-11)8-13(18)17-6-3-4-14(19,5-7-17)10-15-23(2,20)21/h9,15,19H,3-8,10H2,1-2H3
• InChIKey: YCUCJZPDKLBPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({4-hydroxy-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl}methyl)methanesulfonamide
• 别名: N-({4-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-azepanyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.957918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3061666
• LogD (pH = 7.4): -1.3058763
• Log P: -1.304796
• 摩尔折射率: 87.5114 cm^3
• 极化性: 34.838783 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.33
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4