(1S,3R)-3-amino-N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide

• ChemBase编号: 688341
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)[C@@H]1C[C@H](N)CC1)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C15H19N3O3/c1-2-18-12-6-5-11(8-13(12)21-15(18)20)17-14(19)9-3-4-10(16)7-9/h5-6,8-10H,2-4,7,16H2,1H3,(H,17,19)/t9-,10+/m0/s1
• InChIKey: RKAYLAMORNZCKA-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.628576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0589662
• LogD (pH = 7.4): -1.6546819
• Log P: 0.9655442
• 摩尔折射率: 78.9199 cm^3
• 极化性: 30.054674 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.93
• 极化表面积: 90.26 Å^2
• 可自由旋转的化学键: 3