N-(dimethyl-1,2-oxazol-4-yl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzamide

• ChemBase编号: 707916
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(NC(=O)c2ccc(CN3Cc4c(CC3)cccc4)cc2)c(onc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCc2c(C1)cccc2)Nc1c(C)noc1C
• InChI: InChI=1S/C22H23N3O2/c1-15-21(16(2)27-24-15)23-22(26)19-9-7-17(8-10-19)13-25-12-11-18-5-3-4-6-20(18)14-25/h3-10H,11-14H2,1-2H3,(H,23,26)
• InChIKey: BSNBRXICDQVVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzamide
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(dimethyl-1,2-oxazol-4-yl)benzamide
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(3,5-dimethylisoxazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.781405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0010021
• LogD (pH = 7.4): 2.7647064
• Log P: 3.4663658
• 摩尔折射率: 109.2396 cm^3
• 极化性: 40.11797 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.02
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4