N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 701021
• 分子式: C19H18N2OS
• 平均质量: 322.42402
• 单一同位素质量: 322.11398421
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1cc2scnc2cc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H18N2OS/c1-21(17-8-4-6-13-5-2-3-7-15(13)17)19(22)14-9-10-16-18(11-14)23-12-20-16/h2-3,5,7,9-12,17H,4,6,8H2,1H3
• InChIKey: RSJDXBOPJAUTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzothiazole-6-carboxamide
• 别名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.124657
• LogD (pH = 7.4): 4.124729
• Log P: 4.12473
• 摩尔折射率: 92.7949 cm^3
• 极化性: 36.460976 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.13
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2