methyl 4-(4-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 783878
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(CC1CC1)CC1OCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C22H28N2O4/c1-15-20(14-24(12-16-5-6-16)13-19-4-3-11-27-19)23-21(28-15)17-7-9-18(10-8-17)22(25)26-2/h7-10,16,19H,3-6,11-14H2,1-2H3
• InChIKey: PFUXOLBJGNOJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[(cyclopropylmethyl)(tetrahydro-2-furanylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86805546
• LogD (pH = 7.4): 2.6353424
• Log P: 3.3649807
• 摩尔折射率: 117.2612 cm^3
• 极化性: 41.944508 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.73
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8