4-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole

• ChemBase编号: 745942
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: n1c(oc(c1COc1c(cc(CN2CCCC2)cc1)Cl)C)c1occc1
• Canonical SMILES: Clc1cc(ccc1OCc1nc(oc1C)c1ccco1)CN1CCCC1
• InChI: InChI=1S/C20H21ClN2O3/c1-14-17(22-20(26-14)19-5-4-10-24-19)13-25-18-7-6-15(11-16(18)21)12-23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12-13H2,1H3
• InChIKey: KOUBCAHDYNGJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
• 别名: 4-{[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]methyl}-2-(2-furyl)-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3581437
• LogD (pH = 7.4): 3.1190834
• Log P: 3.799228
• 摩尔折射率: 110.8517 cm^3
• 极化性: 39.23137 Å^3
• 极化表面积: 51.64 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: 3.7
• LOG S: -4.07
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 6