2-(2-methoxyethyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 419009
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(oc2c1ccc(C(=O)NCc1cc3c(N(CCC3)C)cc1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C22H25N3O3/c1-25-10-3-4-16-12-15(5-8-19(16)25)14-23-22(26)17-6-7-18-20(13-17)28-21(24-18)9-11-27-2/h5-8,12-13H,3-4,9-11,14H2,1-2H3,(H,23,26)
• InChIKey: NFPDNWRBOXBDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.499883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8017201
• LogD (pH = 7.4): 2.8957705
• Log P: 2.897112
• 摩尔折射率: 109.2435 cm^3
• 极化性: 41.9272 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.63
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5