2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 697137
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-2-16-9-18(25-21-16)13-23-19(24)10-17(11-20-23)22-8-7-14-5-3-4-6-15(14)12-22/h3-6,10-11,18H,2,7-9,12-13H2,1H3
• InChIKey: NMGJKRYXOZJBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(3-ethyl-4,5-dihydro-5-isoxazolyl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3777752
• LogD (pH = 7.4): 2.387404
• Log P: 2.3875282
• 摩尔折射率: 97.4412 cm^3
• 极化性: 36.255478 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 2.15
• LOG S: -3.51
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 4