1-[4-(3-methoxyphenoxy)phenyl]-3-(oxan-3-ylmethyl)urea

• ChemBase编号: 522384
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(Nc1ccc(Oc2cc(OC)ccc2)cc1)NCC1COCCC1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1)NC(=O)NCC1CCCOC1
• InChI: InChI=1S/C20H24N2O4/c1-24-18-5-2-6-19(12-18)26-17-9-7-16(8-10-17)22-20(23)21-13-15-4-3-11-25-14-15/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H2,21,22,23)
• InChIKey: UHQZLCQJIOHTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenoxy)phenyl]-3-(oxan-3-ylmethyl)urea
• IUPAC传统名: 1-[4-(3-methoxyphenoxy)phenyl]-3-(oxan-3-ylmethyl)urea
• 别名: N-[4-(3-methoxyphenoxy)phenyl]-N'-(tetrahydro-2H-pyran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.066874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9070463
• LogD (pH = 7.4): 2.907046
• Log P: 2.9070463
• 摩尔折射率: 100.3931 cm^3
• 极化性: 38.361603 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.14
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 6