7-(3-methoxypropanamido)-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 654661
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)CCOC)c2)Nc1sccc1
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)Nc1cccs1
• InChI: InChI=1S/C18H21N3O3S/c1-24-9-7-16(22)19-15-5-4-13-6-8-21(12-14(13)11-15)18(23)20-17-3-2-10-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: MYGBQEMZGDMXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxypropanamido)-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-(3-methoxypropanamido)-N-(thiophen-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-[(3-methoxypropanoyl)amino]-N-2-thienyl-3,4-dihydro-2(1H)-isoquinolinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.38
• LOG S: -4.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 99.5948 cm^3
• 极化性: 36.836395 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.6962385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3361614
• LogD (pH = 7.4): 2.3359554
• Log P: 2.336164