N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 352563
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1(cncc1)CC(NC(=O)CN1CCN(CCC1)C)C(C)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NC(C(C)C)Cn1ccnc1
• InChI: InChI=1S/C16H29N5O/c1-14(2)15(11-21-8-5-17-13-21)18-16(22)12-20-7-4-6-19(3)9-10-20/h5,8,13-15H,4,6-7,9-12H2,1-3H3,(H,18,22)
• InChIKey: HXYXMUFPPFKAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.572586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3069792
• LogD (pH = 7.4): -1.1042622
• Log P: 0.20296271
• 摩尔折射率: 89.062 cm^3
• 极化性: 34.614166 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.84
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6