1-(2-aminoethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 761250
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nnn(c1)CCN)C(=O)NC1c2c(OC(C1)(C)C)ccc(c2)OC
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC1CC(C)(C)Oc2c1cc(OC)cc2
• InChI: InChI=1S/C17H23N5O3/c1-17(2)9-13(12-8-11(24-3)4-5-15(12)25-17)19-16(23)14-10-22(7-6-18)21-20-14/h4-5,8,10,13H,6-7,9,18H2,1-3H3,(H,19,23)
• InChIKey: DOFGJGSSMAGHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.430983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2620878
• LogD (pH = 7.4): -1.4342288
• Log P: 0.73789704
• 摩尔折射率: 104.0339 cm^3
• 极化性: 35.53478 Å^3
• 极化表面积: 104.29 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: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.24
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5