2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]acetamide

• ChemBase编号: 550490
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23N3O2/c1-13-11-14(2)22(19(24)21-13)10-9-20-18(23)12-16-8-7-15-5-3-4-6-17(15)16/h3-6,11,16H,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: DDXSDGAUOWVXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.798463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6729028
• LogD (pH = 7.4): 1.6729033
• Log P: 1.6729033
• 摩尔折射率: 94.7752 cm^3
• 极化性: 35.63414 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.7
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5