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

• ChemBase编号: 642947
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(NCC1CN(CCOC1)C)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)NCC1COCCN(C1)C
• InChI: InChI=1S/C17H27N3O3/c1-20-9-10-23-13-15(12-20)11-19-17(21)18-8-7-14-3-5-16(22-2)6-4-14/h3-6,15H,7-13H2,1-2H3,(H2,18,19,21)
• InChIKey: MXABSCBMECHIID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.033638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7893518
• LogD (pH = 7.4): -0.016305013
• Log P: 0.79291123
• 摩尔折射率: 90.4178 cm^3
• 极化性: 35.098366 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 1.85
• LOG S: -3.12
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6