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

• ChemBase编号: 533604
• 分子式: C19H29NO6S
• 平均质量: 399.50166
• 单一同位素质量: 399.17155865
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(S(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C19H29NO6S/c1-19(12-24-13-19)14-26-18-9-15(6-7-17(18)23-2)10-20(27(3,21)22)11-16-5-4-8-25-16/h6-7,9,16H,4-5,8,10-14H2,1-3H3
• InChIKey: WYOVJFMLCMSIKW-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)methanesulfonamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)methanesulfonamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9622875
• LogD (pH = 7.4): 0.9622875
• Log P: 0.9622875
• 摩尔折射率: 101.8356 cm^3
• 极化性: 40.917053 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.8
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7