N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 708984
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H24N4O3/c25-19(21-13-18-17-6-2-1-5-15(17)7-10-27-18)14-24-20(26)11-16(12-22-24)23-8-3-4-9-23/h1-2,5-6,11-12,18H,3-4,7-10,13-14H2,(H,21,25)
• InChIKey: XGQUKGRSUAGTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.145896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6799936
• LogD (pH = 7.4): 0.6799938
• Log P: 0.6799938
• 摩尔折射率: 103.5322 cm^3
• 极化性: 38.592808 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.4
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5