N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 842998
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C17H17N5O3/c1-24-14-4-2-3-12-7-11(10-25-16(12)14)9-18-17(23)13-5-6-22-15(8-13)19-20-21-22/h2-6,8,11H,7,9-10H2,1H3,(H,18,23)
• InChIKey: CXEAHXVXOKISQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.459273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5080372
• LogD (pH = 7.4): 1.5080371
• Log P: 1.5080374
• 摩尔折射率: 103.0611 cm^3
• 极化性: 33.852077 Å^3
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.63
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4