3-(4-methyl-1,3-thiazol-5-yl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]propanamide

• ChemBase编号: 862529
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: n1c(c(sc1)CCC(=O)NC(CN1CCOCC1)(C)C)C
• Canonical SMILES: O=C(NC(CN1CCOCC1)(C)C)CCc1scnc1C
• InChI: InChI=1S/C15H25N3O2S/c1-12-13(21-11-16-12)4-5-14(19)17-15(2,3)10-18-6-8-20-9-7-18/h11H,4-10H2,1-3H3,(H,17,19)
• InChIKey: LFPCUWAZJMUGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]propanamide
• 别名: N-(1,1-dimethyl-2-morpholin-4-ylethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.76
• 极化表面积: 54.46 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.33825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45287123
• LogD (pH = 7.4): 0.789204
• Log P: 0.89219433
• 摩尔折射率: 84.5741 cm^3
• 极化性: 32.838577 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6