N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-8-sulfonamide

• ChemBase编号: 350751
• 分子式: C27H32N2O6S
• 平均质量: 512.61778
• 单一同位素质量: 512.19810775
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(S(=O)(=O)c1cccc2c1nccc2)CC1CCCO1
• InChI: InChI=1S/C27H32N2O6S/c1-27(17-33-18-27)19-35-24-14-20(10-11-23(24)32-2)15-29(16-22-8-5-13-34-22)36(30,31)25-9-3-6-21-7-4-12-28-26(21)25/h3-4,6-7,9-12,14,22H,5,8,13,15-19H2,1-2H3
• InChIKey: VSKBKPXEVCRQRD-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)quinoline-8-sulfonamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-8-sulfonamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-8-quinolinesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2344644
• LogD (pH = 7.4): 3.2344682
• Log P: 3.2344682
• 摩尔折射率: 135.9059 cm^3
• 极化性: 55.194946 Å^3
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.0
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 8