7-(dimethylamino)-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 555445
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12NC(=O)CC(c1ccc(c2)N(C)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cccc(c1)CN1CCOCC1)N(C)C
• InChI: InChI=1S/C22H27N3O2/c1-24(2)18-6-7-19-20(14-22(26)23-21(19)13-18)17-5-3-4-16(12-17)15-25-8-10-27-11-9-25/h3-7,12-13,20H,8-11,14-15H2,1-2H3,(H,23,26)
• InChIKey: WYWYNKJQUKVXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(dimethylamino)-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(dimethylamino)-4-[3-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(dimethylamino)-4-[3-(morpholin-4-ylmethyl)phenyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.676055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3299547
• LogD (pH = 7.4): 2.646716
• Log P: 2.768382
• 摩尔折射率: 110.8753 cm^3
• 极化性: 41.42988 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.23
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4