N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 600651
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H21N3OS/c1-19-9-8-18-15(19)10-20(13-6-7-13)17(21)16-14-5-3-2-4-12(14)11-22-16/h8-9,11,13H,2-7,10H2,1H3
• InChIKey: ZPBVDSKYWQSEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4563549
• LogD (pH = 7.4): 2.9871342
• Log P: 3.0047839
• 摩尔折射率: 88.3042 cm^3
• 极化性: 33.11852 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4