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

• ChemBase编号: 601352
• 分子式: C20H34N6O3
• 平均质量: 406.52236
• 单一同位素质量: 406.26923898
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1OCCC1)CC1CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H34N6O3/c27-20(25(14-17-4-1-5-17)15-18-6-3-11-29-18)7-2-8-26-19(21-22-23-26)16-24-9-12-28-13-10-24/h17-18H,1-16H2
• InChIKey: BHKKPVRUFVTEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-(cyclobutylmethyl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-(cyclobutylmethyl)-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-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): 0.38831732
• LogD (pH = 7.4): 0.43593407
• Log P: 0.43657622
• 摩尔折射率: 122.4311 cm^3
• 极化性: 42.36777 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: 1.46
• LOG S: -0.92
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 10