N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 703279
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(n(nnn1)CCCC(=O)NCc1onc(c1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1onc(c1)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N7O2/c1-15-11-18(29-23-15)12-21-20(28)7-4-9-27-19(22-24-25-27)14-26-10-8-16-5-2-3-6-17(16)13-26/h2-3,5-6,11H,4,7-10,12-14H2,1H3,(H,21,28)
• InChIKey: ISBHYQGYNGHNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[(3-methyl-5-isoxazolyl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.209549
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.76175046
• LogD (pH = 7.4): 0.5625261
• Log P: 0.6924171
• 摩尔折射率: 122.108 cm^3
• 极化性: 40.85671 Å^3
• 极化表面积: 101.97 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: 1
• Log P: 0.97
• LOG S: -3.21
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 8