3-(2,4-dimethoxyphenyl)-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

• ChemBase编号: 431548
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)NCC1CN(CCOC1)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)NCC1COCCN(C1)C
• InChI: InChI=1S/C16H25N3O4/c1-19-6-7-23-11-12(10-19)9-17-16(20)18-14-5-4-13(21-2)8-15(14)22-3/h4-5,8,12H,6-7,9-11H2,1-3H3,(H2,17,18,20)
• InChIKey: HQIKJUZDTFVMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxyphenyl)-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• IUPAC传统名: 3-(2,4-dimethoxyphenyl)-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• 别名: N-(2,4-dimethoxyphenyl)-N'-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.322056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9425883
• LogD (pH = 7.4): -0.16954648
• Log P: 0.6396741
• 摩尔折射率: 89.0718 cm^3
• 极化性: 33.94604 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.66
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 5