1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(dimethyl-1,2-oxazol-4-yl)urea

• ChemBase编号: 733177
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(onc1C)C)NC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1c(C)noc1C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H19N3O3/c1-10-15(11(2)22-19-10)18-16(20)17-9-13-8-7-12-5-3-4-6-14(12)21-13/h3-6,13H,7-9H2,1-2H3,(H2,17,18,20)/t13-/m1/s1
• InChIKey: FOOZQBFCAFNRHV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(dimethyl-1,2-oxazol-4-yl)urea
• IUPAC传统名: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(dimethyl-1,2-oxazol-4-yl)urea
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-N'-(3,5-dimethylisoxazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.792255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9848214
• LogD (pH = 7.4): 1.98467
• Log P: 1.9848374
• 摩尔折射率: 83.8106 cm^3
• 极化性: 30.878767 Å^3
• 极化表面积: 76.39 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: 2.31
• LOG S: -3.37
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 3