N,N-bis(1,3-oxazol-4-ylmethyl)-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 769631
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: C(=O)(N(Cc1ncoc1)Cc1ncoc1)C1c2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c1cccc2)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C18H17N3O3/c22-18(17-6-5-13-3-1-2-4-16(13)17)21(7-14-9-23-11-19-14)8-15-10-24-12-20-15/h1-4,9-12,17H,5-8H2
• InChIKey: DQQSCXNMBGFAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)indane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3397561
• LogD (pH = 7.4): 1.3397582
• Log P: 1.3397582
• 摩尔折射率: 86.3943 cm^3
• 极化性: 33.021896 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.27
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5