N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 852485
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(nc(sc1C)C)C(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C15H25N3O2S/c1-11-14(17-12(2)21-11)15(19)16-9-13-5-7-18(10-13)6-4-8-20-3/h13H,4-10H2,1-3H3,(H,16,19)
• InChIKey: MMFOQCHBVNPFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.162164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.395272
• LogD (pH = 7.4): -1.0265121
• Log P: 0.95851
• 摩尔折射率: 85.8447 cm^3
• 极化性: 32.5663 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7