7-[3-(2-methoxyphenyl)propanamido]-N-propyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 688954
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)NCCC)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cc(cc2)NC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C23H29N3O3/c1-3-13-24-23(28)26-14-12-17-8-10-20(15-19(17)16-26)25-22(27)11-9-18-6-4-5-7-21(18)29-2/h4-8,10,15H,3,9,11-14,16H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: MHUDHHVFHAGBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-methoxyphenyl)propanamido]-N-propyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-[3-(2-methoxyphenyl)propanamido]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-{[3-(2-methoxyphenyl)propanoyl]amino}-N-propyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3098338
• LogD (pH = 7.4): 3.3098338
• Log P: 3.309834
• 摩尔折射率: 115.6766 cm^3
• 极化性: 43.658978 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.26
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7