(3R)-N-butyl-6,7-dimethoxy-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 204943
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCCC)(C)C)ccc(c3OC)OC
• Canonical SMILES: CCCCNC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)c(OC)c(cc1)OC
• InChI: InChI=1S/C19H26N2O4S/c1-6-7-10-20-16(22)15-19(2,3)26-18-11-8-9-12(24-4)14(25-5)13(11)17(23)21(15)18/h8-9,15,18H,6-7,10H2,1-5H3,(H,20,22)/t15-,18?/m1/s1
• InChIKey: KIGRFOGHOJWZNF-NNJIEVJOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-butyl-6,7-dimethoxy-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-N-butyl-6,7-dimethoxy-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164260853
• PubChem CID: 16401254

理论计算性质

• Acid pKa: 13.041987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3418818
• LogD (pH = 7.4): 2.3418808
• Log P: 2.3418818
• 摩尔折射率: 101.9701 cm^3
• 极化性: 39.46136 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 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