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

• ChemBase编号: 822287
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nnc(NC2CC2)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nn1)NC1CC1
• InChI: InChI=1S/C18H21N3O2/c1-22-16-6-2-13-8-12(11-23-17(13)10-16)9-15-5-7-18(21-20-15)19-14-3-4-14/h2,5-7,10,12,14H,3-4,8-9,11H2,1H3,(H,19,21)
• InChIKey: HKGNDLXDCYVHER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.96578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.27181
• LogD (pH = 7.4): 2.29468
• Log P: 2.2949798
• 摩尔折射率: 91.0637 cm^3
• 极化性: 33.75064 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: 2.43
• LOG S: -3.55
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5