N-cyclopropyl-2-(4-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 349022
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(Nc1ccc(CC(=O)NC2CC2)cc1)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)NC1CC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C22H25N3O3/c26-21(24-18-8-9-18)13-15-3-6-19(7-4-15)25-22(27)23-14-16-5-10-20-17(12-16)2-1-11-28-20/h3-7,10,12,18H,1-2,8-9,11,13-14H2,(H,24,26)(H2,23,25,27)
• InChIKey: SYAPVBADDGMZMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}phenyl)acetamide
• 别名: N-cyclopropyl-2-[4-({[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.532418
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.672392
• LogD (pH = 7.4): 2.6723917
• Log P: 2.6723921
• 摩尔折射率: 108.7185 cm^3
• 极化性: 41.014847 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6