1-(3,4-dimethoxyphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 397439
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C(=O)(Nc1cc(c(cc1)OC)OC)N(CCCC1OCCC1)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C17H26N2O4/c1-19(10-4-6-14-7-5-11-23-14)17(20)18-13-8-9-15(21-2)16(12-13)22-3/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,18,20)
• InChIKey: ZCDJIQRONPBZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• 别名: N'-(3,4-dimethoxyphenyl)-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.605759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0053318
• LogD (pH = 7.4): 2.0053315
• Log P: 2.0053318
• 摩尔折射率: 90.0822 cm^3
• 极化性: 34.252438 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: 1.91
• LOG S: -3.18
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7