2-({3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(propan-2-yl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 577290
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: C(=O)(N(CC1Oc2c(OC1)cccc2)C(C)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(C(C)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O5/c1-14(2)23(12-17-13-27-18-8-3-4-9-19(18)28-17)21(26)15-6-5-7-16(10-15)22-11-20(24)25/h3-10,14,17,22H,11-13H2,1-2H3,(H,24,25)
• InChIKey: WAWHUBWJTCMGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(propan-2-yl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(isopropyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(isopropyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3124983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.53423864
• LogD (pH = 7.4): -0.92665327
• Log P: 1.6346412
• 摩尔折射率: 105.0922 cm^3
• 极化性: 39.79466 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 3.11
• LOG S: -4.66
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7