7-chloro-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 790911
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(CC1N(CCC1)C)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)Cl)CC1CCCN1C
• InChI: InChI=1S/C17H22ClN3O/c1-20(11-15-4-3-7-21(15)2)10-13-8-12-5-6-14(18)9-16(12)19-17(13)22/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H,19,22)
• InChIKey: RRCOOHQNMHQTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 7-chloro-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.278457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1810513
• LogD (pH = 7.4): 0.2477056
• Log P: 2.5089219
• 摩尔折射率: 93.1729 cm^3
• 极化性: 35.068626 Å^3
• 极化表面积: 35.58 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: 2.98
• LOG S: -4.08
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4