N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 734947
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(n[nH]c1CCNC(=O)C1Cc2c(OC1)cccc2)c1cnccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c25-19(15-10-13-4-1-2-6-16(13)26-12-15)21-9-7-17-22-18(24-23-17)14-5-3-8-20-11-14/h1-6,8,11,15H,7,9-10,12H2,(H,21,25)(H,22,23,24)
• InChIKey: DPCAFUIKISWEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.985356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9423041
• LogD (pH = 7.4): 1.8532608
• Log P: 1.9504936
• 摩尔折射率: 107.9913 cm^3
• 极化性: 37.433437 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.17
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5