3-(4-methoxy-2-methylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 590458
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)NCC1CNCCOC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)NCC1CNCCOC1
• InChI: InChI=1S/C15H23N3O3/c1-11-7-13(20-2)3-4-14(11)18-15(19)17-9-12-8-16-5-6-21-10-12/h3-4,7,12,16H,5-6,8-10H2,1-2H3,(H2,17,18,19)
• InChIKey: UIRZQUCARGTLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-(4-methoxy-2-methylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-(4-methoxy-2-methylphenyl)-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.438464
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2556133
• LogD (pH = 7.4): -1.22021
• Log P: 0.9277188
• 摩尔折射率: 82.3551 cm^3
• 极化性: 31.334757 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.81
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4