3-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]-N-methylpropanamide

• ChemBase编号: 833126
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C(=O)(CCN(Cc1cc(OCC(CN2CCCCCC2)O)ccc1)C)NC
• Canonical SMILES: CNC(=O)CCN(Cc1cccc(c1)OCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C21H35N3O3/c1-22-21(26)10-13-23(2)15-18-8-7-9-20(14-18)27-17-19(25)16-24-11-5-3-4-6-12-24/h7-9,14,19,25H,3-6,10-13,15-17H2,1-2H3,(H,22,26)
• InChIKey: QCKKCOUZFGSLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]-N-methylpropanamide
• IUPAC传统名: 3-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]-N-methylpropanamide
• 别名: N~3~-[3-(3-azepan-1-yl-2-hydroxypropoxy)benzyl]-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.070224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7807283
• LogD (pH = 7.4): -1.6411191
• Log P: 1.5719452
• 摩尔折射率: 109.2914 cm^3
• 极化性: 42.776054 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.13
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 10