1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[6-(3-methoxyphenoxy)pyridin-3-yl]urea

• ChemBase编号: 356685
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: C(=O)(Nc1cnc(Oc2cc(OC)ccc2)cc1)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)Nc1ccc(nc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O5/c1-26-16-3-2-4-17(11-16)28-18-6-5-15(12-21-18)23-19(25)22-13-20(14-24)7-9-27-10-8-20/h2-6,11-12,24H,7-10,13-14H2,1H3,(H2,22,23,25)
• InChIKey: LSLZUKSNUSDIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[6-(3-methoxyphenoxy)pyridin-3-yl]urea
• IUPAC传统名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[6-(3-methoxyphenoxy)pyridin-3-yl]urea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-[6-(3-methoxyphenoxy)pyridin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.471148
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3394905
• LogD (pH = 7.4): 1.3395005
• Log P: 1.3395042
• 摩尔折射率: 104.8213 cm^3
• 极化性: 39.96581 Å^3
• 极化表面积: 101.94 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: 6
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.59
• 极化表面积: 101.94 Å^2
• 可自由旋转的化学键: 7