N-ethyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(pyrrolidin-1-yl)ethyl]butanamide

• ChemBase编号: 521756
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: c1(n(nnn1)CCCC(=O)N(CCN1CCCC1)CC)CN1CCOCC1
• Canonical SMILES: CCN(C(=O)CCCn1nnnc1CN1CCOCC1)CCN1CCCC1
• InChI: InChI=1S/C18H33N7O2/c1-2-24(11-10-22-7-3-4-8-22)18(26)6-5-9-25-17(19-20-21-25)16-23-12-14-27-15-13-23/h2-16H2,1H3
• InChIKey: NVELEAQNKNUHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(pyrrolidin-1-yl)ethyl]butanamide
• IUPAC传统名: N-ethyl-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(pyrrolidin-1-yl)ethyl]butanamide
• 别名: N-ethyl-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2-(1-pyrrolidinyl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.4958584
• LogD (pH = 7.4): -1.7413628
• Log P: -0.4259088
• 摩尔折射率: 117.9421 cm^3
• 极化性: 40.2263 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.86
• LOG S: 1.21
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9