6-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-methyl-1,3-benzothiazol-2-amine

• ChemBase编号: 845226
• 分子式: C19H18FN3OS
• 平均质量: 355.4291232
• 单一同位素质量: 355.11546143
• SMILES: N1(C(=O)c2cc3c(nc(s3)N)c(c2)C)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C19H18FN3OS/c1-10-7-13(8-16-17(10)22-19(21)25-16)18(24)23-6-5-12-3-4-14(20)9-15(12)11(23)2/h3-4,7-9,11H,5-6H2,1-2H3,(H2,21,22)
• InChIKey: DZZZFUDRXOBTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-methyl-1,3-benzothiazol-2-amine
• IUPAC传统名: 6-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-benzothiazol-2-amine
• 别名: 6-[(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-4-methyl-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.7901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0722027
• LogD (pH = 7.4): 4.103434
• Log P: 4.103848
• 摩尔折射率: 97.7728 cm^3
• 极化性: 37.228897 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.35
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 1