N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 622467
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCC1c3c(CCO1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H16N4O2/c22-17(12-5-6-14-15(9-12)20-21-19-14)18-10-16-13-4-2-1-3-11(13)7-8-23-16/h1-6,9,16H,7-8,10H2,(H,18,22)(H,19,20,21)
• InChIKey: VWUCIJSVBPRIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.216042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1519368
• LogD (pH = 7.4): 2.0926385
• Log P: 2.1527517
• 摩尔折射率: 86.6691 cm^3
• 极化性: 33.44167 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.42
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3