3-(2-methoxyphenyl)-N-[2-(1-methylazepane-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase编号: 733961
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)C2N(C)CCCCC2)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C27H35N3O3/c1-29-16-7-3-4-9-24(29)27(32)30-17-15-20-11-13-23(18-22(20)19-30)28-26(31)14-12-21-8-5-6-10-25(21)33-2/h5-6,8,10-11,13,18,24H,3-4,7,9,12,14-17,19H2,1-2H3,(H,28,31)
• InChIKey: RKPNCJBSSKNJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-[2-(1-methylazepane-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-[2-(1-methylazepane-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• 别名: 3-(2-methoxyphenyl)-N-{2-[(1-methyl-2-azepanyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.081922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1758783
• LogD (pH = 7.4): 2.9440687
• Log P: 3.9387627
• 摩尔折射率: 132.7479 cm^3
• 极化性: 50.69016 Å^3
• 极化表面积: 61.88 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: 4.03
• LOG S: -4.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5