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

• ChemBase编号: 718590
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(nnnc1C)c1cc(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)ccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C20H21N5O3/c1-13-22-23-24-25(13)17-7-3-6-16(10-17)20(26)21-11-14-9-15-5-4-8-18(27-2)19(15)28-12-14/h3-8,10,14H,9,11-12H2,1-2H3,(H,21,26)
• InChIKey: MICLUCTVPUESBG-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]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(5-methyl-1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.088583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8388392
• LogD (pH = 7.4): 1.8388397
• Log P: 1.8388397
• 摩尔折射率: 106.3439 cm^3
• 极化性: 39.6935 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: 2.21
• LOG S: -3.85
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5