N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 474124
• 分子式: C18H21N7O2S
• 平均质量: 399.47004
• 单一同位素质量: 399.14774395
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1nc(oc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1coc(n1)CN1CCc2c(C1)cccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C18H21N7O2S/c1-24-18(21-22-23-24)28-9-7-19-17(26)15-12-27-16(20-15)11-25-8-6-13-4-2-3-5-14(13)10-25/h2-5,12H,6-11H2,1H3,(H,19,26)
• InChIKey: LHPLIEGGJBCVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.235817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75590557
• LogD (pH = 7.4): 1.3705571
• Log P: 1.3881972
• 摩尔折射率: 120.1634 cm^3
• 极化性: 40.066513 Å^3
• 极化表面积: 101.97 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: 8
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.65
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 7