1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 757408
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCC1c3c(CCO1)cccc3)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c1-2-23-16-8-7-14(11-17(16)27-20(23)25)22-19(24)21-12-18-15-6-4-3-5-13(15)9-10-26-18/h3-8,11,18H,2,9-10,12H2,1H3,(H2,21,22,24)
• InChIKey: JNDJBHHBBJZIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)urea
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N'-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.168803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4574947
• LogD (pH = 7.4): 2.457494
• Log P: 2.4574947
• 摩尔折射率: 101.201 cm^3
• 极化性: 38.026222 Å^3
• 极化表面积: 79.9 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: 2.84
• LOG S: -4.3
• 极化表面积: 85.5 Å^2
• 可自由旋转的化学键: 4