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

• ChemBase编号: 479117
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-22(12-9-16(25)15-7-3-2-4-8-15)18(26)14-24-17(19-20-21-24)13-23-10-5-6-11-23/h2-4,7-8,16,25H,5-6,9-14H2,1H3
• InChIKey: SLUWSQKZYAEPAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442661
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85051185
• LogD (pH = 7.4): 0.009454813
• Log P: 0.04556313
• 摩尔折射率: 112.086 cm^3
• 极化性: 37.882675 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.7
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 8