3-methyl-1-(1,4-oxazepan-6-ylmethyl)-3-phenylurea

• ChemBase编号: 583594
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(N(c1ccccc1)C)NCC1CNCCOC1
• Canonical SMILES: O=C(N(c1ccccc1)C)NCC1CNCCOC1
• InChI: InChI=1S/C14H21N3O2/c1-17(13-5-3-2-4-6-13)14(18)16-10-12-9-15-7-8-19-11-12/h2-6,12,15H,7-11H2,1H3,(H,16,18)
• InChIKey: CWKQPGUERURDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1,4-oxazepan-6-ylmethyl)-3-phenylurea
• IUPAC传统名: 3-methyl-1-(1,4-oxazepan-6-ylmethyl)-3-phenylurea
• 别名: N-methyl-N'-(1,4-oxazepan-6-ylmethyl)-N-phenylurea

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7472973
• LogD (pH = 7.4): -1.711894
• Log P: 0.43603477
• 摩尔折射率: 73.9666 cm^3
• 极化性: 28.88207 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.621297

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.43
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3