4-[(dipropylamino)methyl]-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 715896
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: C(=O)(N(Cc1nccs1)CCO)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)CN(CCC)CCC)Cc1nccs1
• InChI: InChI=1S/C20H29N3O2S/c1-3-10-22(11-4-2)15-17-5-7-18(8-6-17)20(25)23(12-13-24)16-19-21-9-14-26-19/h5-9,14,24H,3-4,10-13,15-16H2,1-2H3
• InChIKey: KEKVYEZMKXYDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(dipropylamino)methyl]-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: 4-[(dipropylamino)methyl]-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.46048614
• Log P: 2.737626
• 摩尔折射率: 107.458 cm^3
• 极化性: 41.085823 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.572816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6850051

Provided by Chembridge

• Log P: 2.63
• LOG S: -4.18
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 4
• 质子供体: 1