3-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine

• ChemBase编号: 371094
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(cc(Oc2nnc(cc2)C)cc1)OC)CN1CCCC1
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1ccc(nn1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-5-8-17(19-18-13)22-15-7-6-14(16(11-15)21-2)12-20-9-3-4-10-20/h5-8,11H,3-4,9-10,12H2,1-2H3
• InChIKey: NOMDNWHKFYDAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine
• IUPAC传统名: 3-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine
• 别名: 3-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5224848
• LogD (pH = 7.4): 1.249596
• Log P: 2.1914413
• 摩尔折射率: 87.4571 cm^3
• 极化性: 33.157925 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.92
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5