N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 633484
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)C(NC(=O)c1sccc1)(C)C)C
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)N(Cc1nc2c(s1)CCCC2)C)(C)C
• InChI: InChI=1S/C18H23N3O2S2/c1-18(2,20-16(22)14-9-6-10-24-14)17(23)21(3)11-15-19-12-7-4-5-8-13(12)25-15/h6,9-10H,4-5,7-8,11H2,1-3H3,(H,20,22)
• InChIKey: BRBQNKDFDMYTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{1,1-dimethyl-2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.995002
• LogD (pH = 7.4): 2.9954033
• Log P: 2.9954085
• 摩尔折射率: 99.9749 cm^3
• 极化性: 37.994854 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5