1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}ethan-1-one

• ChemBase编号: 733532
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nnn[nH]1)c1c(NCC(=O)N2c3c(cc(cc3)C)CCC2)cccc1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CNc1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H20N6O/c1-13-8-9-17-14(11-13)5-4-10-25(17)18(26)12-20-16-7-3-2-6-15(16)19-21-23-24-22-19/h2-3,6-9,11,20H,4-5,10,12H2,1H3,(H,21,22,23,24)
• InChIKey: RUJPESOVNOEMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}ethan-1-one
• IUPAC传统名: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}ethanone
• 别名: N-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-2-(1H-tetrazol-5-yl)aniline

理论计算性质

JChem

• Acid pKa: 4.2408214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3779252
• LogD (pH = 7.4): 0.90090984
• Log P: 2.500814
• 摩尔折射率: 114.0436 cm^3
• 极化性: 37.832077 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.97
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4