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

• ChemBase编号: 415054
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nnc(NC(C)C)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nn1)NC(C)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)19-18-7-5-15(20-21-18)9-13-8-14-4-6-16(22-3)10-17(14)23-11-13/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,19,21)
• InChIKey: SEHUSPOZXHQGIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.379316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5791538
• LogD (pH = 7.4): 2.6024923
• Log P: 2.6027982
• 摩尔折射率: 93.0199 cm^3
• 极化性: 34.477448 Å^3
• 极化表面积: 56.27 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.0
• 极化表面积: 56.27 Å^2