N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 502711
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: s1c(c(nc1CCNC(=O)C1N(Cc2c(C1)cccc2)C)C)Cl
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H20ClN3OS/c1-11-16(18)23-15(20-11)7-8-19-17(22)14-9-12-5-3-4-6-13(12)10-21(14)2/h3-6,14H,7-10H2,1-2H3,(H,19,22)
• InChIKey: ZWCGRSKERVTXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.384128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1795024
• LogD (pH = 7.4): 2.5200052
• Log P: 2.65606
• 摩尔折射率: 92.8627 cm^3
• 极化性: 36.29841 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.2
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4