2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-[(2-methyl-1-benzothiophen-3-yl)methyl]morpholine

• ChemBase编号: 589574
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2c(sc3c2cccc3)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C18H23N5O2S/c1-13-15(14-5-3-4-6-17(14)26-13)11-22-7-10-25-16(12-22)18-19-20-21-23(18)8-9-24-2/h3-6,16H,7-12H2,1-2H3
• InChIKey: AUTZEGQZISCPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-[(2-methyl-1-benzothiophen-3-yl)methyl]morpholine
• IUPAC传统名: 2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]-4-[(2-methyl-1-benzothiophen-3-yl)methyl]morpholine
• 别名: 2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]-4-[(2-methyl-1-benzothien-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7457254
• LogD (pH = 7.4): 2.298853
• Log P: 2.560114
• 摩尔折射率: 114.2766 cm^3
• 极化性: 39.74443 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 2.99
• LOG S: -3.47
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6