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

• ChemBase编号: 476830
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(Nc1c(Oc2c(OC)cccc2)cccc1)N(CC1OCCCC1)C
• Canonical SMILES: COc1ccccc1Oc1ccccc1NC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C21H26N2O4/c1-23(15-16-9-7-8-14-26-16)21(24)22-17-10-3-4-11-18(17)27-20-13-6-5-12-19(20)25-2/h3-6,10-13,16H,7-9,14-15H2,1-2H3,(H,22,24)
• InChIKey: QMDRAILHYHXDEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.763801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5305362
• LogD (pH = 7.4): 3.5305185
• Log P: 3.5305364
• 摩尔折射率: 104.9508 cm^3
• 极化性: 40.204628 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6