2-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenyl]-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 745274
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1ccc(CN2Cc3c(CC2)cccc3)cc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCCC2)c1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H25N3O/c28-24-21-7-3-4-8-22(21)25-23(26-24)19-11-9-17(10-12-19)15-27-14-13-18-5-1-2-6-20(18)16-27/h1-2,5-6,9-12H,3-4,7-8,13-16H2,(H,25,26,28)
• InChIKey: AALADOQSVKIGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenyl]-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-[4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)phenyl]-5,6,7,8-tetrahydro-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.060444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.664662
• LogD (pH = 7.4): 3.4223158
• Log P: 3.862149
• 摩尔折射率: 113.9841 cm^3
• 极化性: 42.98049 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.55
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3