N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 549468
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(noc(c1)CCC)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-7-17-11-18(20-24-17)19(23)22(3)13-16-10-14-8-5-6-9-15(14)12-21(16)2/h5-6,8-9,11,16H,4,7,10,12-13H2,1-3H3
• InChIKey: OKJLNDWOKYTUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1119002
• LogD (pH = 7.4): 2.717283
• Log P: 3.0310595
• 摩尔折射率: 95.886 cm^3
• 极化性: 36.034927 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.06
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5