3-ethyl-1-[4-(3-methoxyphenoxy)phenyl]-3-(oxan-2-ylmethyl)urea

• ChemBase编号: 403606
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(N(CC1OCCCC1)CC)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)Oc1cccc(c1)OC)CC1CCCCO1
• InChI: InChI=1S/C22H28N2O4/c1-3-24(16-21-7-4-5-14-27-21)22(25)23-17-10-12-18(13-11-17)28-20-9-6-8-19(15-20)26-2/h6,8-13,15,21H,3-5,7,14,16H2,1-2H3,(H,23,25)
• InChIKey: VEUXRBZPQSRDBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.873764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8873444
• LogD (pH = 7.4): 3.8873441
• Log P: 3.8873444
• 摩尔折射率: 109.6994 cm^3
• 极化性: 42.04132 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7