3-[3-(cyclopentyloxy)phenyl]-1-(oxan-3-ylmethyl)urea

• ChemBase编号: 524327
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(Nc1cc(OC2CCCC2)ccc1)NCC1COCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCC1CCCOC1
• InChI: InChI=1S/C18H26N2O3/c21-18(19-12-14-5-4-10-22-13-14)20-15-6-3-9-17(11-15)23-16-7-1-2-8-16/h3,6,9,11,14,16H,1-2,4-5,7-8,10,12-13H2,(H2,19,20,21)
• InChIKey: JINXGXSGWMUZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(cyclopentyloxy)phenyl]-1-(oxan-3-ylmethyl)urea
• IUPAC传统名: 3-[3-(cyclopentyloxy)phenyl]-1-(oxan-3-ylmethyl)urea
• 别名: N-[3-(cyclopentyloxy)phenyl]-N'-(tetrahydro-2H-pyran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.156907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7614608
• LogD (pH = 7.4): 2.76146
• Log P: 2.7614608
• 摩尔折射率: 90.5655 cm^3
• 极化性: 34.672947 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.26
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5