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

• ChemBase编号: 425787
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)CCN1OCCCC1)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(c1C)cccc2)C)CCN1CCCCO1
• InChI: InChI=1S/C18H25N3O2/c1-14-15-7-3-4-8-16(15)19-17(14)13-20(2)18(22)9-11-21-10-5-6-12-23-21/h3-4,7-8,19H,5-6,9-13H2,1-2H3
• InChIKey: IAFVPLKUMQJZFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8201463
• LogD (pH = 7.4): 1.8210832
• Log P: 1.8210951
• 摩尔折射率: 91.4987 cm^3
• 极化性: 36.575058 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.74
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5