[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 363304
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1c(scc1)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1cccnc1)Cc1nccs1
• InChI: InChI=1S/C18H19N3OS/c1-22-17-7-3-2-6-16(17)13-21(14-18-20-9-10-23-18)12-15-5-4-8-19-11-15/h2-11H,12-14H2,1H3
• InChIKey: ICMSSMSIHOFPGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3382654
• LogD (pH = 7.4): 2.7125714
• Log P: 2.7202044
• 摩尔折射率: 92.6676 cm^3
• 极化性: 35.953484 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.12
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7