2,2-dimethyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]oxane-4-carboxamide

• ChemBase编号: 499174
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H28N2O2/c1-19(2)14-16(9-13-23-19)18(22)20-10-12-21-11-5-7-15-6-3-4-8-17(15)21/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,20,22)
• InChIKey: RSCOVKBATMUGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.03297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6588824
• LogD (pH = 7.4): 2.7051442
• Log P: 2.7057672
• 摩尔折射率: 93.5985 cm^3
• 极化性: 35.772884 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.75
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4