2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 782777
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)[C@H](Cc1ncsc1)N
• Canonical SMILES: CCNC(=O)c1c(NC(=O)[C@H](Cc2cscn2)N)sc2c1CCCC2
• InChI: InChI=1S/C17H22N4O2S2/c1-2-19-16(23)14-11-5-3-4-6-13(11)25-17(14)21-15(22)12(18)7-10-8-24-9-20-10/h8-9,12H,2-7,18H2,1H3,(H,19,23)(H,21,22)/t12-/m0/s1
• InChIKey: RHTQJDZAWUFCNE-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-{[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino}-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.144134
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6234034
• LogD (pH = 7.4): 2.2981036
• Log P: 2.812789
• 摩尔折射率: 100.4339 cm^3
• 极化性: 37.683857 Å^3
• 极化表面积: 97.11 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: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6