N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 550323
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1nn(c(n1)C)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCn1nnnc1C
• InChI: InChI=1S/C16H21N5O3/c1-11-18-19-20-21(11)6-5-16(22)17-9-12-7-13-3-4-14(23-2)8-15(13)24-10-12/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,17,22)
• InChIKey: WIRXYKICBIZLCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1014185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23829378
• LogD (pH = 7.4): 0.23829438
• Log P: 0.2382944
• 摩尔折射率: 100.4134 cm^3
• 极化性: 33.373947 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.2
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6