N-methyl-2-(2-phenylethyl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 568509
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1c(oc2c1cc(C(=O)N(CC1CN(CC1)C(C)C)C)cc2)CCc1ccccc1
• Canonical SMILES: CC(N1CCC(C1)CN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)C)C
• InChI: InChI=1S/C25H31N3O2/c1-18(2)28-14-13-20(17-28)16-27(3)25(29)21-10-11-23-22(15-21)26-24(30-23)12-9-19-7-5-4-6-8-19/h4-8,10-11,15,18,20H,9,12-14,16-17H2,1-3H3
• InChIKey: FBWQEGHVOSGJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-phenylethyl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[(1-isopropyl-3-pyrrolidinyl)methyl]-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4881935
• LogD (pH = 7.4): 1.7599448
• Log P: 3.877609
• 摩尔折射率: 120.0952 cm^3
• 极化性: 47.176437 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: 4.1
• LOG S: -4.4
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6