N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 845407
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(nc(cs1)CNC(=O)C1c2c(CC1)cccc2)N1CCCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H21N3OS/c22-17(16-8-7-13-5-1-2-6-15(13)16)19-11-14-12-23-18(20-14)21-9-3-4-10-21/h1-2,5-6,12,16H,3-4,7-11H2,(H,19,22)
• InChIKey: WNVNJRAEZHUGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.891477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2828598
• LogD (pH = 7.4): 3.2832336
• Log P: 3.2832384
• 摩尔折射率: 92.6397 cm^3
• 极化性: 35.148396 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4