1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 832656
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H24N6O3/c1-14-16-6-2-3-7-17(16)25-21(24-14)10-23-22(29)18-12-28(27-26-18)11-15-13-30-19-8-4-5-9-20(19)31-15/h4-5,8-9,12,15H,2-3,6-7,10-11,13H2,1H3,(H,23,29)
• InChIKey: JCAQVJBADAVOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.477877
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.268332
• LogD (pH = 7.4): 2.2684333
• Log P: 2.2684684
• 摩尔折射率: 124.0756 cm^3
• 极化性: 42.712685 Å^3
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.98
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5