2-[(furan-2-ylmethyl)(methyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 702046
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(N(Cc2occc2)C)C(=O)O)cc1
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(cc1)C(N(Cc1ccco1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-21(13-16-3-2-10-27-16)17(18(23)24)14-4-6-15(7-5-14)20-19(25)22-8-11-26-12-9-22/h2-7,10,17H,8-9,11-13H2,1H3,(H,20,25)(H,23,24)
• InChIKey: BOHSCCPVYYXNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(furan-2-ylmethyl)(methyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid
• IUPAC传统名: [(furan-2-ylmethyl)(methyl)amino][4-(morpholine-4-carbonylamino)phenyl]acetic acid
• 别名: [(2-furylmethyl)(methyl)amino]{4-[(morpholin-4-ylcarbonyl)amino]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.0057857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9629194
• LogD (pH = 7.4): -1.5048133
• Log P: -0.95288414
• 摩尔折射率: 99.8417 cm^3
• 极化性: 37.746857 Å^3
• 极化表面积: 95.25 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: 6
• 质子供体: 2
• Log P: 1.26
• LOG S: -5.07
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 6