N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 765890
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H28N6O2/c1-15-6-9-25(10-7-15)13-19-22-23-24-26(19)14-20(27)21-12-18-17-5-3-2-4-16(17)8-11-28-18/h2-5,15,18H,6-14H2,1H3,(H,21,27)
• InChIKey: HQJUXNPAXWUOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.985047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22710355
• LogD (pH = 7.4): 1.135252
• Log P: 1.1765301
• 摩尔折射率: 119.5343 cm^3
• 极化性: 40.827755 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.02
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6