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

• ChemBase编号: 719112
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1c(sc2c1c(cc(C(=O)NCCC1OCCN(C1)C)c2)C)N
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C16H22N4O2S/c1-10-7-11(8-13-14(10)19-16(17)23-13)15(21)18-4-3-12-9-20(2)5-6-22-12/h7-8,12H,3-6,9H2,1-2H3,(H2,17,19)(H,18,21)
• InChIKey: SCVBUNVJEYWKAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2498299
• LogD (pH = 7.4): 1.2667603
• Log P: 1.4764044
• 摩尔折射率: 91.9479 cm^3
• 极化性: 35.73336 Å^3
• 极化表面积: 80.48 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.38
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4