N,3,6-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 600722
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(onc2C)nc(cc1C(=O)N(CC1N(Cc2c(C1)cccc2)C)C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N(CC1Cc2ccccc2CN1C)C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-9-18(19-14(2)23-27-20(19)22-13)21(26)25(4)12-17-10-15-7-5-6-8-16(15)11-24(17)3/h5-9,17H,10-12H2,1-4H3
• InChIKey: SBBFWXQNXCNSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N,3,6-trimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N,3,6-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30130443
• LogD (pH = 7.4): 1.4126239
• Log P: 1.9099647
• 摩尔折射率: 105.2897 cm^3
• 极化性: 40.074223 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.16
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3