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

• ChemBase编号: 437448
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C20H21N5O3/c1-25-23-19(22-24-25)14-3-5-15(6-4-14)20(26)21-11-13-9-16-7-8-17(27-2)10-18(16)28-12-13/h3-8,10,13H,9,11-12H2,1-2H3,(H,21,26)
• InChIKey: HUQHBUZXORRWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.249696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.767733
• LogD (pH = 7.4): 2.7677333
• Log P: 2.7677333
• 摩尔折射率: 127.5465 cm^3
• 极化性: 39.692497 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: 2.61
• LOG S: -4.2
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5