3,5-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 731432
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H21N3O2/c1-11-6-7-15-14(9-11)13(3)18(20-15)19(23)22-8-4-5-16(22)17-10-12(2)21-24-17/h6-7,9-10,16,20H,4-5,8H2,1-3H3
• InChIKey: XZUSKMJQRWJIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-1H-indole
• 别名: 3,5-dimethyl-2-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.732788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9227943
• LogD (pH = 7.4): 2.9227982
• Log P: 2.9227984
• 摩尔折射率: 93.711 cm^3
• 极化性: 35.867638 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.17
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2