N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 767609
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(sc2c1cc(C(=O)N(CC1OCCC1)CCN(C)C)cc2)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(c1)nc(s2)C)CC1CCCO1)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-19-16-11-14(6-7-17(16)24-13)18(22)21(9-8-20(2)3)12-15-5-4-10-23-15/h6-7,11,15H,4-5,8-10,12H2,1-3H3
• InChIKey: BFCCBGBHGDIVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88265836
• LogD (pH = 7.4): 0.872904
• Log P: 1.9717624
• 摩尔折射率: 96.715 cm^3
• 极化性: 38.276585 Å^3
• 极化表面积: 45.67 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: 0.78
• LOG S: -2.4
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6