N-cyclopentyl-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-amine

• ChemBase编号: 576084
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nnc(NC2CCCC2)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nn1)NC1CCCC1
• InChI: InChI=1S/C20H25N3O2/c1-24-18-8-6-15-10-14(13-25-19(15)12-18)11-17-7-9-20(23-22-17)21-16-4-2-3-5-16/h6-9,12,14,16H,2-5,10-11,13H2,1H3,(H,21,23)
• InChIKey: XHKMZMKGWKYERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-amine
• IUPAC传统名: N-cyclopentyl-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-amine
• 别名: N-cyclopentyl-6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.97339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1609433
• LogD (pH = 7.4): 3.1838174
• Log P: 3.184117
• 摩尔折射率: 100.2657 cm^3
• 极化性: 37.431946 Å^3
• 极化表面积: 56.27 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: 3.56
• LOG S: -4.71
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5