N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 693583
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)C1ON=C(C1)C(C)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)C2ON=C(C2)C(C)C)sc2c1CCCC2
• InChI: InChI=1S/C17H23N3O3S/c1-9(2)11-8-12(23-20-11)15(21)19-17-14(16(22)18-3)10-6-4-5-7-13(10)24-17/h9,12H,4-8H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: OFZYPLRUJMWABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.884193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0508356
• LogD (pH = 7.4): 4.0538654
• Log P: 4.0552735
• 摩尔折射率: 93.6088 cm^3
• 极化性: 35.00244 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.63
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 4