N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 365311
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O2S/c23-19(17-12-20-18(25-17)13-22-9-3-4-10-22)21-11-15-8-7-14-5-1-2-6-16(14)24-15/h1-2,5-6,12,15H,3-4,7-11,13H2,(H,21,23)/t15-/m1/s1
• InChIKey: GSWMSIHCOUMLIM-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.435985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3889117
• LogD (pH = 7.4): 2.3936205
• Log P: 2.447429
• 摩尔折射率: 98.5693 cm^3
• 极化性: 37.803596 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.23
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5