N-[2-({[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}amino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 688952
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(Nc1ccc(CN2CCOCC2)cc1)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N5O3/c26-19(17-2-1-7-21-14-17)22-8-9-23-20(27)24-18-5-3-16(4-6-18)15-25-10-12-28-13-11-25/h1-7,14H,8-13,15H2,(H,22,26)(H2,23,24,27)
• InChIKey: LJBVHYKABINJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}amino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}amino)ethyl]pyridine-3-carboxamide
• 别名: N-{2-[({[4-(morpholin-4-ylmethyl)phenyl]amino}carbonyl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.375562
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.87812877
• LogD (pH = 7.4): 0.3769049
• Log P: 0.48234785
• 摩尔折射率: 108.0188 cm^3
• 极化性: 40.42541 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.16
• LOG S: -3.44
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7