7-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 823481
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc2c(c1)OCC(=O)N2)CC=C(C)C
• InChI: InChI=1S/C20H26N2O4/c1-14(2)6-8-20(13-23)7-3-9-22(12-20)19(25)15-4-5-16-17(10-15)26-11-18(24)21-16/h4-6,10,23H,3,7-9,11-13H2,1-2H3,(H,21,24)
• InChIKey: FPOHHJXVODRFIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-{[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.363073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5803199
• LogD (pH = 7.4): 1.5802757
• Log P: 1.5803206
• 摩尔折射率: 101.6849 cm^3
• 极化性: 37.911423 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.88
• LOG S: -3.42
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4