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

• ChemBase编号: 682174
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H21ClN6O2/c18-15-3-1-2-13-10-23(5-4-14(13)15)17(25)12-24-16(19-20-21-24)11-22-6-8-26-9-7-22/h1-3H,4-12H2
• InChIKey: BNALBIPCSDHIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 5-chloro-2-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-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): 0.6206251
• LogD (pH = 7.4): 0.6353822
• Log P: 0.6355736
• 摩尔折射率: 110.906 cm^3
• 极化性: 37.310886 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 0.98
• LOG S: -0.65
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4