4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 627235
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(C(=O)N2CCCOCC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)N1CCOCCC1
• InChI: InChI=1S/C16H21N3O3/c20-15-9-14(16(21)18-5-2-7-22-8-6-18)12-19(15)11-13-3-1-4-17-10-13/h1,3-4,10,14H,2,5-9,11-12H2
• InChIKey: COTLAODECSLQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-(1,4-oxazepan-4-ylcarbonyl)-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0608863
• LogD (pH = 7.4): -0.9896214
• Log P: -0.98861176
• 摩尔折射率: 81.2517 cm^3
• 极化性: 31.367786 Å^3
• 极化表面积: 62.74 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: 0
• Log P: -0.75
• LOG S: -0.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3