5-chloro-2-methoxy-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 419510
• 分子式: C26H30ClN3O5S
• 平均质量: 532.0515
• 单一同位素质量: 531.15946976
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N(Cc1ncccc1)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)Cl
• InChI: InChI=1S/C26H30ClN3O5S/c1-33-25-9-8-22(27)18-26(25)36(31,32)30(20-23-6-2-3-10-28-23)19-21-5-4-7-24(17-21)35-16-13-29-11-14-34-15-12-29/h2-10,17-18H,11-16,19-20H2,1H3
• InChIKey: BHQZZTVUWDRCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 5-chloro-2-methoxy-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 5-chloro-2-methoxy-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2280784
• LogD (pH = 7.4): 3.3560212
• Log P: 3.4282207
• 摩尔折射率: 139.3802 cm^3
• 极化性: 55.193634 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.48
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 9