N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 568490
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCN1OCCCC1)C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)C)CCN1CCCCO1
• InChI: InChI=1S/C18H25N3O2/c1-13-14(2)20-17-6-5-15(11-16(13)17)12-19-18(22)7-9-21-8-3-4-10-23-21/h5-6,11,20H,3-4,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: HQQKKBUWFHAQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.910057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8761793
• LogD (pH = 7.4): 1.8769692
• Log P: 1.8769792
• 摩尔折射率: 91.8742 cm^3
• 极化性: 36.492348 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.32
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5