1-[3-(cyclopentyloxy)phenyl]-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea

• ChemBase编号: 637171
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N(C(c1nocc1)C)C)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C18H23N3O3/c1-13(17-10-11-23-20-17)21(2)18(22)19-14-6-5-9-16(12-14)24-15-7-3-4-8-15/h5-6,9-13,15H,3-4,7-8H2,1-2H3,(H,19,22)
• InChIKey: NQWPYTJXXSKEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopentyloxy)phenyl]-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea
• IUPAC传统名: 1-[3-(cyclopentyloxy)phenyl]-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea
• 别名: N'-[3-(cyclopentyloxy)phenyl]-N-(1-isoxazol-3-ylethyl)-N-methylurea

理论计算性质

Provided by Chembridge

• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.04

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.966356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2610478
• LogD (pH = 7.4): 3.261047
• Log P: 3.261048
• 摩尔折射率: 92.2938 cm^3
• 极化性: 34.77071 Å^3
• 极化表面积: 67.6 Å^2