2-chloro-N-[2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase编号: 654405
• 分子式: C22H21ClN2O4
• 平均质量: 412.86614
• 单一同位素质量: 412.11898484
• SMILES: C1(=C(OCCO1)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H21ClN2O4/c1-14-20(29-11-10-28-14)22(27)25-9-8-15-6-7-17(12-16(15)13-25)24-21(26)18-4-2-3-5-19(18)23/h2-7,12H,8-11,13H2,1H3,(H,24,26)
• InChIKey: FFCZXPXPXAQQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC传统名: 2-chloro-N-[2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• 别名: 2-chloro-N-{2-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.197889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6510468
• LogD (pH = 7.4): 2.6510463
• Log P: 2.651047
• 摩尔折射率: 114.4651 cm^3
• 极化性: 42.308342 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.84
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3