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

• ChemBase编号: 489555
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(Oc2nnc(cc2)C)c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1ccc(nn1)C)CN1CCCC1
• InChI: InChI=1S/C17H21N3O2/c1-13-5-8-17(19-18-13)22-16-11-14(6-7-15(16)21-2)12-20-9-3-4-10-20/h5-8,11H,3-4,9-10,12H2,1-2H3
• InChIKey: KYRSEHBDVQFFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine
• IUPAC传统名: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine
• 别名: 3-[2-methoxy-5-(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): -0.5604206
• LogD (pH = 7.4): 1.2088841
• Log P: 2.1914413
• 摩尔折射率: 87.4571 cm^3
• 极化性: 33.15921 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: 1.31
• LOG S: -1.49
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5