N,N-bis(1,3-oxazol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 451637
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1ncoc1)Cc1ncoc1)CCCC2
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H21N5O3/c24-18(6-5-17-15-3-1-2-4-16(15)21-22-17)23(7-13-9-25-11-19-13)8-14-10-26-12-20-14/h9-12H,1-8H2,(H,21,22)
• InChIKey: PBTIKJSVFOFPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58589673
• LogD (pH = 7.4): 0.58609045
• Log P: 0.5860929
• 摩尔折射率: 93.9591 cm^3
• 极化性: 35.255646 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.28
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7