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

• ChemBase编号: 860844
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1n[nH]c(n1)c1cc(CN(C(=O)C2Cc3c(OC2)cccc3)C)ccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C19H19N5O2/c1-24(11-13-5-4-7-15(9-13)18-20-22-23-21-18)19(25)16-10-14-6-2-3-8-17(14)26-12-16/h2-9,16H,10-12H2,1H3,(H,20,21,22,23)
• InChIKey: HTGSBOLQSVZLJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2918015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2343713
• LogD (pH = 7.4): 0.72567433
• Log P: 2.3241265
• 摩尔折射率: 110.1081 cm^3
• 极化性: 37.457863 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.82
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4