[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 548404
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1c(sc2c1CCCC2)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1nc2c(s1)CCCC2)Cc1cccnc1
• InChI: InChI=1S/C22H25N3OS/c1-26-20-10-4-2-8-18(20)15-25(14-17-7-6-12-23-13-17)16-22-24-19-9-3-5-11-21(19)27-22/h2,4,6-8,10,12-13H,3,5,9,11,14-16H2,1H3
• InChIKey: PIBBQKIPTVYCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: (2-methoxybenzyl)(pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5628421
• LogD (pH = 7.4): 4.1620317
• Log P: 4.178814
• 摩尔折射率: 109.6641 cm^3
• 极化性: 42.428406 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: 3.75
• LOG S: -2.86
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7