N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 506180
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(nc(sc1)NC)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CNc1scc(n1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C15H17N3O2S/c1-16-15-18-12(9-21-15)14(19)17-8-13-11-5-3-2-4-10(11)6-7-20-13/h2-5,9,13H,6-8H2,1H3,(H,16,18)(H,17,19)
• InChIKey: ZUMOAXFCVVEUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.654151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0263786
• LogD (pH = 7.4): 2.0263865
• Log P: 2.0263865
• 摩尔折射率: 83.1725 cm^3
• 极化性: 30.799425 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 1.11
• LOG S: -2.36
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4