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

• ChemBase编号: 456362
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: c1(n(nnn1)CCC(=O)NCC(c1sccc1)OC)CN1CCOCC1
• Canonical SMILES: COC(c1cccs1)CNC(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H24N6O3S/c1-24-13(14-3-2-10-26-14)11-17-16(23)4-5-22-15(18-19-20-22)12-21-6-8-25-9-7-21/h2-3,10,13H,4-9,11-12H2,1H3,(H,17,23)
• InChIKey: ITRIQIKUPPUIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.139732
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.12099276
• LogD (pH = 7.4): -0.070039846
• Log P: -0.06934998
• 摩尔折射率: 110.1979 cm^3
• 极化性: 37.399654 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.11
• LOG S: -1.33
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8