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

• ChemBase编号: 325448
• 分子式: C18H32N6O3
• 平均质量: 380.48508
• 单一同位素质量: 380.25358891
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1OCCC1)CCC)CN1CCOCC1
• Canonical SMILES: CCCN(C(=O)CCCn1nnnc1CN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C18H32N6O3/c1-2-7-23(14-16-5-4-11-27-16)18(25)6-3-8-24-17(19-20-21-24)15-22-9-12-26-13-10-22/h16H,2-15H2,1H3
• InChIKey: PKMFFBMVAOBEGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.04250191
• LogD (pH = 7.4): 0.09011849
• Log P: 0.09076062
• 摩尔折射率: 115.1607 cm^3
• 极化性: 39.419067 Å^3
• 极化表面积: 85.61 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: 0.98
• LOG S: -0.25
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8