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

• ChemBase编号: 333175
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nnn1)CCCC(=O)NCc1occc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1ccco1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N6O2/c27-20(21-13-18-7-4-12-28-18)8-3-10-26-19(22-23-24-26)15-25-11-9-16-5-1-2-6-17(16)14-25/h1-2,4-7,12H,3,8-11,13-15H2,(H,21,27)
• InChIKey: IFYGQIMTWMMJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)butanamide
• 别名: 4-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-(2-furylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.437866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11741613
• LogD (pH = 7.4): 1.2068564
• Log P: 1.336747
• 摩尔折射率: 118.5879 cm^3
• 极化性: 39.95808 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.25
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8