2-amino-N-cyclopropyl-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 346835
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: N(C(=O)c1cc2c(nc(s2)N)c(c1)C)(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C18H19N3OS2/c1-10-5-6-23-15(10)9-21(13-3-4-13)17(22)12-7-11(2)16-14(8-12)24-18(19)20-16/h5-8,13H,3-4,9H2,1-2H3,(H2,19,20)
• InChIKey: VAPLOLMTQYPLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopropyl-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-cyclopropyl-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-cyclopropyl-4-methyl-N-[(3-methyl-2-thienyl)methyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.79005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.36492
• LogD (pH = 7.4): 4.396136
• Log P: 4.39655
• 摩尔折射率: 98.9703 cm^3
• 极化性: 37.987324 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.24
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4