3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidin-1-yl)pyridazine

• ChemBase编号: 537078
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: O1c2c(CC(C1)Cc1nnc(N3CCCC3)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C19H23N3O2/c1-23-17-6-4-5-15-11-14(13-24-19(15)17)12-16-7-8-18(21-20-16)22-9-2-3-10-22/h4-8,14H,2-3,9-13H2,1H3
• InChIKey: MZRGUEFSMZULMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.849554
• LogD (pH = 7.4): 2.8702085
• Log P: 2.8704784
• 摩尔折射率: 95.6283 cm^3
• 极化性: 35.592667 Å^3
• 极化表面积: 47.48 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: 0
• Log P: 2.76
• LOG S: -3.93
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4