5-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-methoxypyridine

• ChemBase编号: 454185
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(cc(CN2CCCC2)cc1)OCC)Oc1cnc(cc1)OC
• Canonical SMILES: CCOc1cc(ccc1Oc1ccc(nc1)OC)CN1CCCC1
• InChI: InChI=1S/C19H24N2O3/c1-3-23-18-12-15(14-21-10-4-5-11-21)6-8-17(18)24-16-7-9-19(22-2)20-13-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3
• InChIKey: RAPNLFIEHPTXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-methoxypyridine
• IUPAC传统名: 5-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-methoxypyridine
• 别名: 5-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38095883
• LogD (pH = 7.4): 2.1358607
• Log P: 3.2389777
• 摩尔折射率: 94.2141 cm^3
• 极化性: 36.639843 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7
• 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: -2.69
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7