N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 475454
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(C1CCCc2c1cccc2)C)C
• InChI: InChI=1S/C23H25FN2O2/c1-15-20(25-23(28-15)17-11-12-19(24)22(13-17)27-3)14-26(2)21-10-6-8-16-7-4-5-9-18(16)21/h4-5,7,9,11-13,21H,6,8,10,14H2,1-3H3
• InChIKey: RQZLXAYTIZQVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.415578
• LogD (pH = 7.4): 4.177035
• Log P: 4.8606343
• 摩尔折射率: 118.5132 cm^3
• 极化性: 41.871094 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.63
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4