N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 772019
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H25N5O3/c25-19(20-13-18-16-4-2-1-3-15(16)5-10-27-18)17-14-24(22-21-17)7-6-23-8-11-26-12-9-23/h1-4,14,18H,5-13H2,(H,20,25)
• InChIKey: FHUZOJAJYGDACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.692103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11366043
• LogD (pH = 7.4): 1.0169455
• Log P: 1.057694
• 摩尔折射率: 112.651 cm^3
• 极化性: 38.439365 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.66
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6