2-amino-N-cyclopropyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26604
• 分子式: C13H18N2OS
• 平均质量: 250.35982
• 单一同位素质量: 250.11398421
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NC1CC1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)NC1CC1)N
• InChI: InChI=1S/C13H18N2OS/c1-7-2-5-9-10(6-7)17-12(14)11(9)13(16)15-8-3-4-8/h7-8H,2-6,14H2,1H3,(H,15,16)
• InChIKey: NVRAAFPOYFVRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopropyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-cyclopropyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-N-cyclopropyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03422655
• PubChem SID: 160989911
• PubChem CID: 4469615

理论计算性质

• Acid pKa: 15.944476
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1523495
• LogD (pH = 7.4): 3.1523514
• Log P: 3.1523514
• 摩尔折射率: 70.1793 cm^3
• 极化性: 26.087547 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false