3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine

• ChemBase编号: 323477
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1nc(Oc2c(ccc(c2)CN2CCCC2)OC)ccc1c1ccccc1
• Canonical SMILES: COc1ccc(cc1Oc1ccc(nn1)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H23N3O2/c1-26-20-11-9-17(16-25-13-5-6-14-25)15-21(20)27-22-12-10-19(23-24-22)18-7-3-2-4-8-18/h2-4,7-12,15H,5-6,13-14,16H2,1H3
• InChIKey: MUDKAUJVYWTNPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine
• IUPAC传统名: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine
• 别名: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3459307
• LogD (pH = 7.4): 3.1155558
• Log P: 4.093147
• 摩尔折射率: 107.6298 cm^3
• 极化性: 42.388897 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.93
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6