N-{2-[4-(quinolin-4-ylmethyl)morpholin-2-yl]ethyl}methanesulfonamide

• ChemBase编号: 557326
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(NCCC1OCCN(Cc2c3c(ncc2)cccc3)C1)C
• Canonical SMILES: CS(=O)(=O)NCCC1OCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C17H23N3O3S/c1-24(21,22)19-9-7-15-13-20(10-11-23-15)12-14-6-8-18-17-5-3-2-4-16(14)17/h2-6,8,15,19H,7,9-13H2,1H3
• InChIKey: PWZLYPFJFWGSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(quinolin-4-ylmethyl)morpholin-2-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[4-(quinolin-4-ylmethyl)morpholin-2-yl]ethyl}methanesulfonamide
• 别名: N-{2-[4-(quinolin-4-ylmethyl)morpholin-2-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.603984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8446819
• LogD (pH = 7.4): 0.38978612
• Log P: 0.4904252
• 摩尔折射率: 93.1267 cm^3
• 极化性: 38.467075 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5