3-(3-chloro-5-fluorophenyl)-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

• ChemBase编号: 547393
• 分子式: C14H19ClFN3O2
• 平均质量: 315.7709632
• 单一同位素质量: 315.11498276
• SMILES: C(=O)(Nc1cc(cc(c1)F)Cl)NCC1CN(CCOC1)C
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)Nc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C14H19ClFN3O2/c1-19-2-3-21-9-10(8-19)7-17-14(20)18-13-5-11(15)4-12(16)6-13/h4-6,10H,2-3,7-9H2,1H3,(H2,17,18,20)
• InChIKey: HHKVLBBCFIVHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-5-fluorophenyl)-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• IUPAC传统名: 3-(3-chloro-5-fluorophenyl)-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• 别名: N-(3-chloro-5-fluorophenyl)-N'-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.766437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8804995
• LogD (pH = 7.4): 0.89254546
• Log P: 1.7017633
• 摩尔折射率: 81.1666 cm^3
• 极化性: 30.510227 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.04
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3