2-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole

• ChemBase编号: 521116
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c(sc2c1ccc(C(=O)N1CCN(c3c(cncc3)C)CCC1)c2)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H22N4OS/c1-14-13-21-7-6-18(14)23-8-3-9-24(11-10-23)20(25)16-4-5-17-19(12-16)26-15(2)22-17/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: ZYVADEYVNRDRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• 别名: 2-methyl-6-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6434581
• LogD (pH = 7.4): 1.7042032
• Log P: 2.6284773
• 摩尔折射率: 104.7395 cm^3
• 极化性: 40.289955 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.37
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2