N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 608503
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H15N5O2/c22-16(13-5-6-21-15(8-13)18-19-20-21)17-9-11-7-12-3-1-2-4-14(12)23-10-11/h1-6,8,11H,7,9-10H2,(H,17,22)
• InChIKey: REAINHINVKEWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.459273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6657085
• LogD (pH = 7.4): 1.6657083
• Log P: 1.6657087
• 摩尔折射率: 96.5979 cm^3
• 极化性: 31.308462 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.57
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3