N-methyl-2-[methyl(2-phenylethyl)amino]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 402474
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: C1(C(=O)N(Cc2onc(c2)C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C25H29N3O2/c1-19-15-23(30-26-19)18-27(2)24(29)25(16-21-11-7-8-12-22(21)17-25)28(3)14-13-20-9-5-4-6-10-20/h4-12,15H,13-14,16-18H2,1-3H3
• InChIKey: CNFNMIFRJWJBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(2-phenylethyl)amino]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-methyl-2-[methyl(2-phenylethyl)amino]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96816045
• LogD (pH = 7.4): 2.7269504
• Log P: 3.8030236
• 摩尔折射率: 119.9667 cm^3
• 极化性: 45.763824 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.84
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7