[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 775832
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: n1(c2nccs2)c(CN(Cc2c(OC)cccc2)Cc2cnccc2)ccc1
• Canonical SMILES: COc1ccccc1CN(Cc1cccn1c1nccs1)Cc1cccnc1
• InChI: InChI=1S/C22H22N4OS/c1-27-21-9-3-2-7-19(21)16-25(15-18-6-4-10-23-14-18)17-20-8-5-12-26(20)22-24-11-13-28-22/h2-14H,15-17H2,1H3
• InChIKey: JWBFPRUQJCATLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (2-methoxybenzyl)(pyridin-3-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7120724
• LogD (pH = 7.4): 4.070045
• Log P: 4.2128077
• 摩尔折射率: 122.4438 cm^3
• 极化性: 43.266 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.63
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8