2-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 754343
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1=C(CCC(=O)N1CCNC1Cc2c(ccc(c2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-21-10-8-17-7-9-20(15-19(17)16-21)24-13-14-26-23(27)12-11-22(25-26)18-5-3-2-4-6-18/h2-6,8,10,16,20,24H,7,9,11-15H2,1H3
• InChIKey: RDOBYDHXKCROIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.109806895
• LogD (pH = 7.4): 1.303155
• Log P: 3.2612739
• 摩尔折射率: 110.6661 cm^3
• 极化性: 42.69648 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.8
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6