2-(azepan-1-yl)-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}acetamide

• ChemBase编号: 679130
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CN2CCCCCC2)cnn(c1=O)C
• Canonical SMILES: O=C(CN1CCCCCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H31N5O3/c1-22-19(26)12-16(13-21-22)24-10-11-27-17(14-24)6-7-20-18(25)15-23-8-4-2-3-5-9-23/h12-13,17H,2-11,14-15H2,1H3,(H,20,25)
• InChIKey: WMANEPFZCRTADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}acetamide
• 别名: 2-azepan-1-yl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.470499
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9922807
• LogD (pH = 7.4): -1.2197719
• Log P: -0.28815114
• 摩尔折射率: 105.7275 cm^3
• 极化性: 39.82774 Å^3
• 极化表面积: 77.48 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.09
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6