3-methyl-N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 415649
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(csc1CN1CC(CNC(=O)c2c(cco2)C)CC1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN1CCC(C1)CNC(=O)c1occc1C)C
• InChI: InChI=1S/C18H25N3O2S/c1-12(2)15-11-24-16(20-15)10-21-6-4-14(9-21)8-19-18(22)17-13(3)5-7-23-17/h5,7,11-12,14H,4,6,8-10H2,1-3H3,(H,19,22)
• InChIKey: OXIGNVDDFSIGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.556408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6312527
• LogD (pH = 7.4): 2.2303078
• Log P: 2.5369499
• 摩尔折射率: 95.9754 cm^3
• 极化性: 36.475216 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.61
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6