2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 381037
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(24-12-9-16-7-3-4-8-17(16)13-24)15-25-18(20-21-22-25)14-23-10-5-1-2-6-11-23/h3-4,7-8H,1-2,5-6,9-15H2
• InChIKey: ZHGULTDSDNGDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 2-{[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]acetyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33161113
• LogD (pH = 7.4): 1.4679255
• Log P: 1.5449642
• 摩尔折射率: 113.7697 cm^3
• 极化性: 38.3597 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -1.64
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4