4-(azepan-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxobutanamide

• ChemBase编号: 602933
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(C(=O)CCC(=O)NCCC2OCCN(C2)C)CCCCCC1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H31N3O3/c1-19-12-13-23-15(14-19)8-9-18-16(21)6-7-17(22)20-10-4-2-3-5-11-20/h15H,2-14H2,1H3,(H,18,21)
• InChIKey: FGPKBNZWWGAIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxobutanamide
• IUPAC传统名: 4-(azepan-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxobutanamide
• 别名: 4-azepan-1-yl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxobutanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.004206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8204371
• LogD (pH = 7.4): -0.33575475
• Log P: -0.12653433
• 摩尔折射率: 90.2437 cm^3
• 极化性: 35.23421 Å^3
• 极化表面积: 61.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.06
• 极化表面积: 61.88 Å^2