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

• ChemBase编号: 546151
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(nnn1)CCCC(=O)NC1CCOC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NC1COCC1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N6O2/c26-19(20-17-8-11-27-14-17)6-3-9-25-18(21-22-23-25)13-24-10-7-15-4-1-2-5-16(15)12-24/h1-2,4-5,17H,3,6-14H2,(H,20,26)
• InChIKey: GTEIXXCLHVEXEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0009096
• LogD (pH = 7.4): 0.32336345
• Log P: 0.4532536
• 摩尔折射率: 115.1945 cm^3
• 极化性: 38.994324 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: 0.99
• LOG S: -2.27
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7