N-[2-(tert-butylsulfanyl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 446379
• 分子式: C14H29N3OS
• 平均质量: 287.46456
• 单一同位素质量: 287.20313356
• SMILES: N1(CC(=O)NCCSC(C)(C)C)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCSC(C)(C)C
• InChI: InChI=1S/C14H29N3OS/c1-14(2,3)19-11-6-15-13(18)12-17-8-5-7-16(4)9-10-17/h5-12H2,1-4H3,(H,15,18)
• InChIKey: CNJFNYZMQQFDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(tert-butylsulfanyl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[2-(tert-butylsulfanyl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[2-(tert-butylthio)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.039766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.441808
• LogD (pH = 7.4): -0.704358
• Log P: 0.52696043
• 摩尔折射率: 84.7862 cm^3
• 极化性: 33.112274 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.51
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6