3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 593252
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N(Cc1noc(c1)C1CC1)C)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Nc1ccc(cc1)OCC1CCCCO1
• InChI: InChI=1S/C21H27N3O4/c1-24(13-17-12-20(28-23-17)15-5-6-15)21(25)22-16-7-9-18(10-8-16)27-14-19-4-2-3-11-26-19/h7-10,12,15,19H,2-6,11,13-14H2,1H3,(H,22,25)
• InChIKey: RSXDXLSJNJFFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methyl-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.0063925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8240695
• LogD (pH = 7.4): 2.8240702
• Log P: 2.8240702
• 摩尔折射率: 106.5855 cm^3
• 极化性: 40.19636 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7