2-(dimethylamino)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 338403
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCN1C(=O)OCCC1)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCN1CCCOC1=O)C
• InChI: InChI=1S/C18H25N3O3/c1-20(2)18(12-14-6-3-4-7-15(14)13-18)16(22)19-8-10-21-9-5-11-24-17(21)23/h3-4,6-7H,5,8-13H2,1-2H3,(H,19,22)
• InChIKey: JFOLSPZPPMILGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3803005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0755515
• LogD (pH = 7.4): 0.6498146
• Log P: 1.1790881
• 摩尔折射率: 91.9891 cm^3
• 极化性: 35.610016 Å^3
• 极化表面积: 61.88 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: 1.12
• LOG S: -2.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5