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

• ChemBase编号: 447370
• 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)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c1-26-16-9-5-6-13-10-14(12-27-18(13)16)19(25)20-11-17-21-22-23-24(17)15-7-3-2-4-8-15/h2-9,14H,10-12H2,1H3,(H,20,25)
• InChIKey: OFVKBZSGBXWJGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.861346
• 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: 38.145924 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: 2.08
• LOG S: -3.64
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5