N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 787039
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1nc2c(s1)CCCC2)Cc1cccnc1
• InChI: InChI=1S/C22H23N3O2S/c1-27-19-10-4-2-8-17(19)15-25(14-16-7-6-12-23-13-16)22(26)21-24-18-9-3-5-11-20(18)28-21/h2,4,6-8,10,12-13H,3,5,9,11,14-15H2,1H3
• InChIKey: ZSHRRLPQFXQPIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7675369
• LogD (pH = 7.4): 3.8387787
• Log P: 3.839788
• 摩尔折射率: 110.1434 cm^3
• 极化性: 41.918556 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.57
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6