(oxolan-2-ylmethyl)({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})propylamine

• ChemBase编号: 316809
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC1OCCC1)CCC)CCc1ccccc1
• Canonical SMILES: CCCN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)CC1CCCO1
• InChI: InChI=1S/C23H35N3O3S/c1-4-13-25(18-22-11-8-15-29-22)17-21-16-24-23(30(27,28)19(2)3)26(21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16,19,22H,4,8,11-15,17-18H2,1-3H3
• InChIKey: VWHBPMNLMXGVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})propylamine
• IUPAC传统名: (oxolan-2-ylmethyl)({[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})propylamine
• 别名: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9220679
• LogD (pH = 7.4): 3.813781
• Log P: 3.8532233
• 摩尔折射率: 121.7029 cm^3
• 极化性: 48.00298 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.25
• LOG S: -2.29
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8