N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 587282
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: C(=O)(N(CC1N(Cc2c(C1)cccc2)C)C)c1cc2scnc2cc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C20H21N3OS/c1-22-11-16-6-4-3-5-14(16)9-17(22)12-23(2)20(24)15-7-8-18-19(10-15)25-13-21-18/h3-8,10,13,17H,9,11-12H2,1-2H3
• InChIKey: UKZJANPLSXJKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1334882
• LogD (pH = 7.4): 2.8197029
• Log P: 3.2542374
• 摩尔折射率: 101.612 cm^3
• 极化性: 39.906918 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3