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

• ChemBase编号: 457889
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(nnn1)CCCC(=O)NC1CCOCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCOCC1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N6O2/c27-20(21-18-8-12-28-13-9-18)6-3-10-26-19(22-23-24-26)15-25-11-7-16-4-1-2-5-17(16)14-25/h1-2,4-5,18H,3,6-15H2,(H,21,27)
• InChIKey: HMMDJHZDVAKYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-yl)-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-(oxan-4-yl)butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-(tetrahydro-2H-pyran-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.247352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9409499
• LogD (pH = 7.4): 0.3833232
• Log P: 0.51321334
• 摩尔折射率: 120.0599 cm^3
• 极化性: 40.830997 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.58
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7