1-(cyclopropylmethyl)-5-({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)azepan-2-one

• ChemBase编号: 705913
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)CCC(NCC2(c3cc(F)ccc3)CCOCC2)CC1)CC1CC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C22H31FN2O2/c23-19-3-1-2-18(14-19)22(9-12-27-13-10-22)16-24-20-6-7-21(26)25(11-8-20)15-17-4-5-17/h1-3,14,17,20,24H,4-13,15-16H2
• InChIKey: UENJVKXMZRFEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)azepan-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-5-({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)azepan-2-one
• 别名: 1-(cyclopropylmethyl)-5-({[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}amino)azepan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9761514
• LogD (pH = 7.4): -0.5424426
• Log P: 2.256261
• 摩尔折射率: 104.3596 cm^3
• 极化性: 40.611225 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6