N-[(4-phenyloxan-4-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 758589
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H28N6O2/c27-19(15-26-18(22-23-24-26)14-25-10-4-5-11-25)21-16-20(8-12-28-13-9-20)17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2,(H,21,27)
• InChIKey: SWPVQUZRBNGKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.206127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29469997
• LogD (pH = 7.4): 0.565272
• Log P: 0.6013808
• 摩尔折射率: 119.5354 cm^3
• 极化性: 40.909126 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.03
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7