4-{[methyl(thian-4-yl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 439363
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C(=O)(N(C1CCSCC1)C)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)C(=O)NCC1CCCO1)C1CCSCC1
• InChI: InChI=1S/C19H27N3O3S/c1-22(16-8-11-26-12-9-16)19(24)21-15-6-4-14(5-7-15)18(23)20-13-17-3-2-10-25-17/h4-7,16-17H,2-3,8-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: FPIGXEJZVYEQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(thian-4-yl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[methyl(thian-4-yl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-({[methyl(tetrahydro-2H-thiopyran-4-yl)amino]carbonyl}amino)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.834117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6703281
• LogD (pH = 7.4): 1.6703268
• Log P: 1.6703284
• 摩尔折射率: 106.074 cm^3
• 极化性: 39.904926 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5