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

• ChemBase编号: 530315
• 分子式: C14H28N4O2
• 平均质量: 284.39772
• 单一同位素质量: 284.22122616
• SMILES: N1(CC(=O)NCCN2CCOCC2)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C14H28N4O2/c1-16-4-2-5-18(8-7-16)13-14(19)15-3-6-17-9-11-20-12-10-17/h2-13H2,1H3,(H,15,19)
• InChIKey: FHSNJEZERCOUPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.822466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9426866
• LogD (pH = 7.4): -2.492919
• Log P: -1.2078904
• 摩尔折射率: 80.8007 cm^3
• 极化性: 31.541418 Å^3
• 极化表面积: 48.05 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.35
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5