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

• ChemBase编号: 792756
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H26N6O3/c1-22(8-7-16(25)15-5-3-2-4-6-15)18(26)14-24-17(19-20-21-24)13-23-9-11-27-12-10-23/h2-6,16,25H,7-14H2,1H3
• InChIKey: NCJFEQUCKPEUSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442661
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5936833
• LogD (pH = 7.4): -0.57892627
• Log P: -0.5787348
• 摩尔折射率: 113.6195 cm^3
• 极化性: 38.600994 Å^3
• 极化表面积: 96.61 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: 8
• 质子供体: 1
• Log P: 0.32
• LOG S: -0.98
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 8