4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 517400
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: c1(onc(c1)C)CN(C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H29N3O5/c1-16-14-20(30-23-16)15-24(2)22(27)17-4-6-18(7-5-17)29-19-8-11-25(12-9-19)21(26)10-13-28-3/h4-7,14,19H,8-13,15H2,1-3H3
• InChIKey: BXBSHGSYOMTMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5705439
• LogD (pH = 7.4): 0.5705484
• Log P: 0.5705484
• 摩尔折射率: 112.7917 cm^3
• 极化性: 42.65697 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.45
• LOG S: -3.02
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7