3-(4-methyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 854843
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N(C(=O)CCc1c(ncs1)C)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-14-17(24-13-20-14)7-8-18(22)21(12-16-6-4-10-23-16)11-15-5-2-3-9-19-15/h2-3,5,9,13,16H,4,6-8,10-12H2,1H3
• InChIKey: LXPYJAFBLCZAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6074182
• LogD (pH = 7.4): 1.6252046
• Log P: 1.6254363
• 摩尔折射率: 93.5084 cm^3
• 极化性: 36.315536 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.85
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7