N-benzyl-1-(2-methoxyethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 784508
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C(=O)(N(Cc1c(ncs1)C)Cc1ccccc1)C1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-16-19(26-15-21-16)14-23(12-17-6-4-3-5-7-17)20(24)18-8-9-22(13-18)10-11-25-2/h3-7,15,18H,8-14H2,1-2H3
• InChIKey: HCBGOIOWHPIHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-methoxyethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(2-methoxyethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-benzyl-1-(2-methoxyethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2741058
• LogD (pH = 7.4): 0.3074444
• Log P: 1.9396015
• 摩尔折射率: 105.0833 cm^3
• 极化性: 40.56658 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8