2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 548078
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: N1c2c(OCC1=O)ccc(CC(=O)N(Cc1cscc1)CC1OCCC1)c2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H22N2O4S/c23-19-12-26-18-4-3-14(8-17(18)21-19)9-20(24)22(10-15-5-7-27-13-15)11-16-2-1-6-25-16/h3-5,7-8,13,16H,1-2,6,9-12H2,(H,21,23)
• InChIKey: VHCVFKRMDVQOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.593987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9562755
• LogD (pH = 7.4): 1.9562495
• Log P: 1.9562758
• 摩尔折射率: 103.7214 cm^3
• 极化性: 39.344376 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.65
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6