3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 402532
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: C1(=O)N(CCNC(=O)Nc2cc3c(OC(C3)C)cc2)CCCO1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C16H21N3O4/c1-11-9-12-10-13(3-4-14(12)23-11)18-15(20)17-5-7-19-6-2-8-22-16(19)21/h3-4,10-11H,2,5-9H2,1H3,(H2,17,18,20)
• InChIKey: AEBUXXVTUDWLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

Provided by Chembridge

• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.67

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.178047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1531438
• LogD (pH = 7.4): 1.1531436
• Log P: 1.1531438
• 摩尔折射率: 85.4963 cm^3
• 极化性: 32.178364 Å^3
• 极化表面积: 79.9 Å^2