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

• ChemBase编号: 610346
• 分子式: C25H27ClFN3O4S
• 平均质量: 520.0159832
• 单一同位素质量: 519.13948326
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(OCCN2CCOCC2)ccc1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Clc1cc(ccc1F)S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C25H27ClFN3O4S/c26-24-17-23(7-8-25(24)27)35(31,32)30(19-21-5-1-2-9-28-21)18-20-4-3-6-22(16-20)34-15-12-29-10-13-33-14-11-29/h1-9,16-17H,10-15,18-19H2
• InChIKey: DTMCVOVJLUXOEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5284514
• LogD (pH = 7.4): 3.6563942
• Log P: 3.7285938
• 摩尔折射率: 133.1334 cm^3
• 极化性: 52.39118 Å^3
• 极化表面积: 71.97 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: 7
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.02
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9