N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 374105
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N2O2S/c1-21(17-11-6-8-14-7-2-3-9-15(14)17)19(23)13-22-20(24)16-10-4-5-12-18(16)25-22/h2-5,7,9-10,12,17H,6,8,11,13H2,1H3
• InChIKey: ZVNUNMBCWUUSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: N-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.981966
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4132671
• LogD (pH = 7.4): 3.4132671
• Log P: 3.4132671
• 摩尔折射率: 98.8998 cm^3
• 极化性: 38.352898 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.81
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3