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

• ChemBase编号: 344682
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c(nnn1)CNC(=O)C1Cc2c(OC1)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c1-26-16-8-7-13-9-14(12-27-17(13)10-16)19(25)20-11-18-21-22-23-24(18)15-5-3-2-4-6-15/h2-8,10,14H,9,11-12H2,1H3,(H,20,25)
• InChIKey: VJJBXYXAKRKNEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.851097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7728097
• LogD (pH = 7.4): 1.7728084
• Log P: 1.7728097
• 摩尔折射率: 100.5743 cm^3
• 极化性: 38.144417 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: 2.05
• LOG S: -3.62
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5