4-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 487446
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCSc1ccccn1
• InChI: InChI=1S/C17H19N3O2S/c1-20-12-15(22-14-7-3-2-6-13(14)20)17(21)19-10-11-23-16-8-4-5-9-18-16/h2-9,15H,10-12H2,1H3,(H,19,21)
• InChIKey: OOAORHSVIJWOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: 4-methyl-N-[2-(pyridin-2-ylthio)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4022183
• LogD (pH = 7.4): 2.4057589
• Log P: 2.4058042
• 摩尔折射率: 92.7373 cm^3
• 极化性: 35.43065 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.86
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5