N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 817648
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nc(cs1)CNC(=O)C1Cc2c(OCC1)cccc2)N1CCCC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H23N3O2S/c23-18(15-7-10-24-17-6-2-1-5-14(17)11-15)20-12-16-13-25-19(21-16)22-8-3-4-9-22/h1-2,5-6,13,15H,3-4,7-12H2,(H,20,23)
• InChIKey: TYSNNQZBERLYCT-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}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.965267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0465288
• LogD (pH = 7.4): 3.0469027
• Log P: 3.0469074
• 摩尔折射率: 98.7333 cm^3
• 极化性: 37.68155 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4