2-(morpholin-4-ylmethyl)-N-(2,3,5-trifluorophenyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 499162
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: C(=O)(N1CC(OCCC1)CN1CCOCC1)Nc1c(c(cc(c1)F)F)F
• Canonical SMILES: Fc1cc(NC(=O)N2CCCOC(C2)CN2CCOCC2)c(c(c1)F)F
• InChI: InChI=1S/C17H22F3N3O3/c18-12-8-14(19)16(20)15(9-12)21-17(24)23-2-1-5-26-13(11-23)10-22-3-6-25-7-4-22/h8-9,13H,1-7,10-11H2,(H,21,24)
• InChIKey: NUMNECWEGOTNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-N-(2,3,5-trifluorophenyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-N-(2,3,5-trifluorophenyl)-1,4-oxazepane-4-carboxamide
• 别名: 2-(morpholin-4-ylmethyl)-N-(2,3,5-trifluorophenyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.982869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5524731
• LogD (pH = 7.4): 1.4174988
• Log P: 1.454239
• 摩尔折射率: 90.744 cm^3
• 极化性: 33.634735 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3