N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 726052
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: n1c(scc1CN(C(=O)CN1CCN(CCC1)C)C)C(C)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C16H28N4OS/c1-13(2)16-17-14(12-22-16)10-19(4)15(21)11-20-7-5-6-18(3)8-9-20/h12-13H,5-11H2,1-4H3
• InChIKey: IALCMRWMKBYOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9384457
• LogD (pH = 7.4): -0.1990241
• Log P: 1.0469662
• 摩尔折射率: 91.5447 cm^3
• 极化性: 35.494675 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.4
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5