N-methyl-3-(1,2-oxazinan-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 763055
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(noc1CN(C(=O)CCN1OCCCC1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCN1CCCCO1
• InChI: InChI=1S/C16H21N5O3/c1-20(15(22)6-10-21-9-2-3-11-23-21)12-14-18-16(19-24-14)13-4-7-17-8-5-13/h4-5,7-8H,2-3,6,9-12H2,1H3
• InChIKey: LMSCZJMECXWZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1,2-oxazinan-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(1,2-oxazinan-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: N-methyl-3-(1,2-oxazinan-2-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5074577
• LogD (pH = 7.4): 0.5084841
• Log P: 0.50849724
• 摩尔折射率: 98.6908 cm^3
• 极化性: 34.12626 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.21
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6