N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide

• ChemBase编号: 189514
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(=O)CCn1c(=O)sc2c1cccc2)/C)(C)C
• Canonical SMILES: O=C(N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)CCn1c(=O)sc2c1cccc2
• InChI: InChI=1S/C20H22N2O3S/c1-11(17-14(23)10-12-18(17)20(12,2)3)21-16(24)8-9-22-13-6-4-5-7-15(13)26-19(22)25/h4-7,12,18H,8-10H2,1-3H3,(H,21,24)/b17-11+/t12-,18-/m1/s1
• InChIKey: RQKIJZQSBJWPJR-HATNZBPQSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide
• IUPAC传统名: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

登记号

• PubChem SID: 164245424
• PubChem CID: 7078893

理论计算性质

• Acid pKa: 13.765807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.203258
• LogD (pH = 7.4): 2.2032578
• Log P: 2.203258
• 摩尔折射率: 102.6038 cm^3
• 极化性: 39.238136 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds