1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 491495
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCC1c3c(CCO1)cccc3)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c1-23-16-7-6-14(10-17(16)27-12-19(23)24)22-20(25)21-11-18-15-5-3-2-4-13(15)8-9-26-18/h2-7,10,18H,8-9,11-12H2,1H3,(H2,21,22,25)
• InChIKey: KFHBLWYQOZQNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.298108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5236741
• LogD (pH = 7.4): 1.5236735
• Log P: 1.5236741
• 摩尔折射率: 101.0133 cm^3
• 极化性: 38.034164 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.9
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3