1-[2-(3-methoxyphenyl)phenyl]-3-[3-(oxolan-3-yl)propyl]urea

• ChemBase编号: 675692
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)NCCCC1COCC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)NCCCC1COCC1
• InChI: InChI=1S/C21H26N2O3/c1-25-18-8-4-7-17(14-18)19-9-2-3-10-20(19)23-21(24)22-12-5-6-16-11-13-26-15-16/h2-4,7-10,14,16H,5-6,11-13,15H2,1H3,(H2,22,23,24)
• InChIKey: SRDCFOVWLCGWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)phenyl]-3-[3-(oxolan-3-yl)propyl]urea
• IUPAC传统名: 1-[2-(3-methoxyphenyl)phenyl]-3-[3-(oxolan-3-yl)propyl]urea
• 别名: N-(3'-methoxybiphenyl-2-yl)-N'-[3-(tetrahydrofuran-3-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.914408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4569962
• LogD (pH = 7.4): 3.456995
• Log P: 3.4569962
• 摩尔折射率: 103.9883 cm^3
• 极化性: 40.831467 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.54
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7