N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 634479
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)cccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H19N5O3/c1-26-16-8-4-5-13-9-12(11-27-17(13)16)10-20-19(25)15-7-3-2-6-14(15)18-21-23-24-22-18/h2-8,12H,9-11H2,1H3,(H,20,25)(H,21,22,23,24)
• InChIKey: NXGVIQVHCSSUKE-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]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1342397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7700595
• LogD (pH = 7.4): 0.3564594
• Log P: 1.9589107
• 摩尔折射率: 112.3305 cm^3
• 极化性: 37.944748 Å^3
• 极化表面积: 102.02 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: 2
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 5