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

• ChemBase编号: 724852
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(nnnc1)c1ccc(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H19N5O3/c1-26-17-7-4-15-8-13(11-27-18(15)9-17)10-20-19(25)14-2-5-16(6-3-14)24-12-21-22-23-24/h2-7,9,12-13H,8,10-11H2,1H3,(H,20,25)
• InChIKey: PGFJEZKZZDIMNV-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]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.2062235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7157745
• LogD (pH = 7.4): 1.715775
• Log P: 1.715775
• 摩尔折射率: 101.9032 cm^3
• 极化性: 37.932693 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5