3-(furan-2-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide

• ChemBase编号: 354449
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(CN(C(=O)CCc2occc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)CCc1ccco1)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C19H24N2O2/c1-20-13-16-7-4-3-6-15(16)12-17(20)14-21(2)19(22)10-9-18-8-5-11-23-18/h3-8,11,17H,9-10,12-14H2,1-2H3
• InChIKey: JHKCQQBEQSLEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(furan-2-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
• 别名: 3-(2-furyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.11038595
• LogD (pH = 7.4): 1.8533274
• Log P: 2.4430847
• 摩尔折射率: 91.7386 cm^3
• 极化性: 35.361637 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 2.54
• LOG S: -3.65
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5