(2S)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 484176
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: N1[C@H](C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)Cc2c1cccc2
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)[C@@H]1Cc2c(N1)cccc2)C
• InChI: InChI=1S/C19H18FN3O/c1-23(11-15-9-13-8-14(20)6-7-17(13)21-15)19(24)18-10-12-4-2-3-5-16(12)22-18/h2-9,18,21-22H,10-11H2,1H3/t18-/m0/s1
• InChIKey: PSBONNGWHBMTRO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: (2S)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
• 别名: (2S)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylindoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.161895
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7021523
• LogD (pH = 7.4): 2.7021992
• Log P: 2.7021997
• 摩尔折射率: 92.7999 cm^3
• 极化性: 35.595966 Å^3
• 极化表面积: 48.13 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: 1
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.27
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3