N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 787363
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1CCNC(=O)C1N(Cc2c(C1)cccc2)C)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C17H22N4O3/c1-21-10-13-6-4-3-5-12(13)9-14(21)17(22)18-8-7-16-19-15(11-23-2)20-24-16/h3-6,14H,7-11H2,1-2H3,(H,18,22)
• InChIKey: ABXWUSFANUBQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8216505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12832114
• LogD (pH = 7.4): 1.1513004
• Log P: 1.2655072
• 摩尔折射率: 90.792 cm^3
• 极化性: 34.322163 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.19
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6