N-(4-chloro-2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 592949
• 分子式: C17H23ClFN3O2
• 平均质量: 355.8348232
• 单一同位素质量: 355.14628289
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)NC(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C17H23ClFN3O2/c18-13-4-5-16(15(19)10-13)20-17(23)22-8-3-9-24-14(12-22)11-21-6-1-2-7-21/h4-5,10,14H,1-3,6-9,11-12H2,(H,20,23)
• InChIKey: JRWZHHTYORCWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(4-chloro-2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.411153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5846134
• LogD (pH = 7.4): 1.1374203
• Log P: 2.3971777
• 摩尔折射率: 93.5825 cm^3
• 极化性: 35.27769 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.92
• LOG S: -3.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3