N-(furan-2-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 788008
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cn1ncc(cc1=O)N1CCCC1)Cc1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-2-7-21(13-16-6-5-10-25-16)18(24)14-22-17(23)11-15(12-19-22)20-8-3-4-9-20/h2,5-6,10-12H,1,3-4,7-9,13-14H2
• InChIKey: VJIXVRAVPZQGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-furylmethyl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.510602
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64248616
• LogD (pH = 7.4): 0.6424863
• Log P: 0.6424863
• 摩尔折射率: 95.9592 cm^3
• 极化性: 35.345425 Å^3
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.26
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7