N-[4-(difluoromethoxy)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 568836
• 分子式: C18H25F2N3O3
• 平均质量: 369.4062064
• 单一同位素质量: 369.18639812
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N1CCCOC(C1)CN1CCCC1)F
• InChI: InChI=1S/C18H25F2N3O3/c19-17(20)26-15-6-4-14(5-7-15)21-18(24)23-10-3-11-25-16(13-23)12-22-8-1-2-9-22/h4-7,16-17H,1-3,8-13H2,(H,21,24)
• InChIKey: NQYVDGMNSMPKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(difluoromethoxy)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[4-(difluoromethoxy)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[4-(difluoromethoxy)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.829974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56228256
• LogD (pH = 7.4): 1.1597865
• Log P: 2.419518
• 摩尔折射率: 95.0334 cm^3
• 极化性: 35.71165 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.52
• LOG S: -3.19
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5