N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 685665
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N3O3S/c1-20(10-14-12-6-2-4-8-15(12)24-19-14)17(22)11-21-18(23)13-7-3-5-9-16(13)25-21/h3,5,7,9H,2,4,6,8,10-11H2,1H3
• InChIKey: GWVMLKLEKAKJGH-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-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.998725
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0868385
• LogD (pH = 7.4): 2.0868394
• Log P: 2.0868394
• 摩尔折射率: 95.1515 cm^3
• 极化性: 36.146927 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4