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

• ChemBase编号: 368217
• 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)N1Cc2c(CC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c26-19(24-9-7-16-4-1-2-5-17(16)14-24)6-3-8-25-18(20-21-22-25)15-23-10-12-27-13-11-23/h1-2,4-5H,3,6-15H2
• InChIKey: XHMIWKIFTYNCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 2-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.50894433
• LogD (pH = 7.4): 0.55656075
• Log P: 0.5572029
• 摩尔折射率: 115.5556 cm^3
• 极化性: 39.068577 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.47
• LOG S: -0.85
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6