N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 777517
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H20N4O3S/c1-21(9-15-20-12-5-2-3-7-14(12)26-15)16(23)10-22-17(24)11-25-13-6-4-8-19-18(13)22/h4,6,8H,2-3,5,7,9-11H2,1H3
• InChIKey: VVKAVQHESQDAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.18695
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0282325
• LogD (pH = 7.4): 1.0288914
• Log P: 1.0288999
• 摩尔折射率: 95.9423 cm^3
• 极化性: 36.76609 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4