N-[2-(5-methylfuran-2-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 704163
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N6O2/c1-15-6-7-18(28-15)8-10-21-20(27)14-26-19(22-23-24-26)13-25-11-9-16-4-2-3-5-17(16)12-25/h2-7H,8-14H2,1H3,(H,21,27)
• InChIKey: SWRZANVMBNFVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• 别名: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[2-(5-methyl-2-furyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.749923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7082369
• LogD (pH = 7.4): 1.0635232
• Log P: 1.0705941
• 摩尔折射率: 119.1486 cm^3
• 极化性: 39.884834 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7