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

• ChemBase编号: 611611
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)C2Cc3c(OC2)c(OC)ccc3)ccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H19N5O3/c1-26-16-7-3-5-13-9-15(11-27-17(13)16)19(25)20-10-12-4-2-6-14(8-12)18-21-23-24-22-18/h2-8,15H,9-11H2,1H3,(H,20,25)(H,21,22,23,24)
• InChIKey: GTZYSHXANJDISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[3-(1H-tetrazol-5-yl)benzyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8530374
• LogD (pH = 7.4): 0.34432763
• Log P: 1.9427791
• 摩尔折射率: 111.6746 cm^3
• 极化性: 38.148186 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: 1.97
• LOG S: -3.55
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 5