N-(cyclobutylmethyl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 747934
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H30N6O3/c25-18(23(11-15-3-1-4-15)12-16-5-2-8-27-16)14-24-17(19-20-21-24)13-22-6-9-26-10-7-22/h15-16H,1-14H2
• InChIKey: GTUFEIRHXIWUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclobutylmethyl)-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.10404623
• LogD (pH = 7.4): -0.08928916
• Log P: -0.08909774
• 摩尔折射率: 112.9767 cm^3
• 极化性: 38.70334 Å^3
• 极化表面积: 85.61 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: 0
• Log P: 1.19
• LOG S: 0.63
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8