N-[3-(cyclohexyloxy)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 860107
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCCOC1CCCCC1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCCOC1CCCCC1
• InChI: InChI=1S/C20H30N2O2/c1-22-15-17-9-6-5-8-16(17)14-19(22)20(23)21-12-7-13-24-18-10-3-2-4-11-18/h5-6,8-9,18-19H,2-4,7,10-15H2,1H3,(H,21,23)
• InChIKey: HMGJQDHKURMBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.752385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.289861
• LogD (pH = 7.4): 2.704505
• Log P: 2.8734589
• 摩尔折射率: 97.3822 cm^3
• 极化性: 38.07809 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.18
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6