N-(1-benzothiophen-5-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 567923
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(n(nnn1)CCC(=O)NCc1cc2c(scc2)cc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H22N6O2S/c25-18(19-12-14-1-2-16-15(11-14)4-10-27-16)3-5-24-17(20-21-22-24)13-23-6-8-26-9-7-23/h1-2,4,10-11H,3,5-9,12-13H2,(H,19,25)
• InChIKey: ZQVJCMXPBOPGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-(1-benzothien-5-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.280025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8293591
• LogD (pH = 7.4): 0.880312
• Log P: 0.8810019
• 摩尔折射率: 115.9344 cm^3
• 极化性: 40.431725 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.78
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7