N-(3-{[(3-hydroxypropyl)[(2-methoxyphenyl)methyl]carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 314811
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CCCO)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: OCCCN(C(=O)Nc1cccc(c1)NC(=O)C)Cc1ccccc1OC
• InChI: InChI=1S/C20H25N3O4/c1-15(25)21-17-8-5-9-18(13-17)22-20(26)23(11-6-12-24)14-16-7-3-4-10-19(16)27-2/h3-5,7-10,13,24H,6,11-12,14H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: AKMOXFHQRKRRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(3-hydroxypropyl)[(2-methoxyphenyl)methyl]carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: N-(3-{[(3-hydroxypropyl)[(2-methoxyphenyl)methyl]carbamoyl]amino}phenyl)acetamide
• 别名: N-[3-({[(3-hydroxypropyl)(2-methoxybenzyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.063767
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4991328
• LogD (pH = 7.4): 1.4991318
• Log P: 1.4991328
• 摩尔折射率: 106.4876 cm^3
• 极化性: 39.486485 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8