N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

• ChemBase编号: 334679
• 分子式: C24H31NO6S
• 平均质量: 461.57104
• 单一同位素质量: 461.18720872
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(S(=O)(=O)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C24H31NO6S/c1-24(16-29-17-24)18-31-23-13-19(10-11-22(23)28-2)14-25(15-20-7-6-12-30-20)32(26,27)21-8-4-3-5-9-21/h3-5,8-11,13,20H,6-7,12,14-18H2,1-2H3
• InChIKey: WVDBPHJAMCHROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0768137
• LogD (pH = 7.4): 3.0768137
• Log P: 3.0768137
• 摩尔折射率: 121.9846 cm^3
• 极化性: 48.593193 Å^3
• 极化表面积: 74.3 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: 7
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.93
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8