7-methoxy-1-methyl-N-(1-propyl-1H-1,3-benzodiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 484925
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)Nc2cc3ncn(c3cc2)CCC)C(c2c(CC1)ccc(c2)OC)C
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)N1CCc2c(C1C)cc(cc2)OC
• InChI: InChI=1S/C22H26N4O2/c1-4-10-25-14-23-20-12-17(6-8-21(20)25)24-22(27)26-11-9-16-5-7-18(28-3)13-19(16)15(26)2/h5-8,12-15H,4,9-11H2,1-3H3,(H,24,27)
• InChIKey: JXEMNQNOANZDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-1-methyl-N-(1-propyl-1H-1,3-benzodiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-methoxy-1-methyl-N-(1-propyl-1,3-benzodiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-methoxy-1-methyl-N-(1-propyl-1H-benzimidazol-5-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.832984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.458942
• LogD (pH = 7.4): 3.731789
• Log P: 3.7372928
• 摩尔折射率: 111.2751 cm^3
• 极化性: 43.010544 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.94
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4