5-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-methoxypyridine

• ChemBase编号: 686963
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(c(cc(cc1OC)Oc1cnc(cc1)OC)Cl)CN1CCCC1
• Canonical SMILES: COc1ccc(cn1)Oc1cc(Cl)c(c(c1)OC)CN1CCCC1
• InChI: InChI=1S/C18H21ClN2O3/c1-22-17-10-14(24-13-5-6-18(23-2)20-11-13)9-16(19)15(17)12-21-7-3-4-8-21/h5-6,9-11H,3-4,7-8,12H2,1-2H3
• InChIKey: NLOWUBKCWGZAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-methoxypyridine
• IUPAC传统名: 5-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-methoxypyridine
• 别名: 5-[3-chloro-5-methoxy-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): 1.5817907
• LogD (pH = 7.4): 3.1803389
• Log P: 3.4862144
• 摩尔折射率: 94.2703 cm^3
• 极化性: 36.68242 Å^3
• 极化表面积: 43.82 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: 3.38
• LOG S: -3.62
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6