3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one

• ChemBase编号: 714176
• 分子式: C18H21ClFN3O2
• 平均质量: 365.8296432
• 单一同位素质量: 365.13063283
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1)Cl
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H21ClFN3O2/c19-17-12-16(25-21-17)6-7-18(24)23-9-1-8-22(10-11-23)13-14-2-4-15(20)5-3-14/h2-5,12H,1,6-11,13H2
• InChIKey: NZXROORZRNIZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5620663
• LogD (pH = 7.4): 2.139305
• Log P: 2.4230876
• 摩尔折射率: 96.6663 cm^3
• 极化性: 36.164455 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.76
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5