6-ethyl-4-(7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 766830
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)C(c2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(C)N(CC2)C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C19H22N2O3/c1-4-15-9-14(10-18(22)20-15)19(23)21-8-7-13-5-6-16(24-3)11-17(13)12(21)2/h5-6,9-12H,4,7-8H2,1-3H3,(H,20,22)
• InChIKey: WJMQNENSXPSGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-(7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
• 别名: 6-ethyl-4-[(7-methoxy-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8401833
• LogD (pH = 7.4): 1.8400743
• Log P: 1.8401858
• 摩尔折射率: 94.8074 cm^3
• 极化性: 35.415318 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.25
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3