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

• ChemBase编号: 860446
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(nnnc1)c1cc(OCC(=O)NCC2Cc3c(OC2)cccc3)ccc1
• Canonical SMILES: O=C(COc1cccc(c1)n1cnnn1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5O3/c25-19(20-10-14-8-15-4-1-2-7-18(15)27-11-14)12-26-17-6-3-5-16(9-17)24-13-21-22-23-24/h1-7,9,13-14H,8,10-12H2,(H,20,25)
• InChIKey: FCXYTNFNABPXII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.699199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5361754
• LogD (pH = 7.4): 1.5361754
• Log P: 1.5361754
• 摩尔折射率: 100.7316 cm^3
• 极化性: 38.14731 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.78
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6