3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]propanamide

• ChemBase编号: 447555
• 分子式: C16H21FN4O3S
• 平均质量: 368.4263432
• 单一同位素质量: 368.13183977
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCc2nc3c([nH]2)ccc(c3)F)C)CC1
• Canonical SMILES: O=C(NCc1nc2c([nH]1)ccc(c2)F)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C16H21FN4O3S/c1-21(12-5-7-25(23,24)10-12)6-4-16(22)18-9-15-19-13-3-2-11(17)8-14(13)20-15/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: HOFCZKSHMBYYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~1~-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-N~3~-methyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.523882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3754578
• LogD (pH = 7.4): -0.8397054
• Log P: -0.6714177
• 摩尔折射率: 91.1085 cm^3
• 极化性: 37.101147 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.84
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6