N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 727871
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(nnnc1)c1ccc(CC(=O)NCC2Cc3c(OC2)cccc3)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5O2/c25-19(10-14-5-7-17(8-6-14)24-13-21-22-23-24)20-11-15-9-16-3-1-2-4-18(16)26-12-15/h1-8,13,15H,9-12H2,(H,20,25)
• InChIKey: TTWHEVYAVDUEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.254382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8536116
• LogD (pH = 7.4): 1.8536116
• Log P: 1.8536116
• 摩尔折射率: 99.4914 cm^3
• 极化性: 37.45402 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.25
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5