N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyridazin-3-amine

• ChemBase编号: 574402
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: O1c2c(CC(C1)CNc1nnc(cc1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1ccc(nn1)C
• InChI: InChI=1S/C16H19N3O2/c1-11-6-7-15(19-18-11)17-9-12-8-13-4-3-5-14(20-2)16(13)21-10-12/h3-7,12H,8-10H2,1-2H3,(H,17,19)
• InChIKey: AXKKSUBKLHDDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyridazin-3-amine
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyridazin-3-amine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-methylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 19.651318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5678046
• LogD (pH = 7.4): 1.6047064
• Log P: 1.6051977
• 摩尔折射率: 83.7984 cm^3
• 极化性: 30.799767 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.19
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4