2-[(2-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 788568
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccccc1NCC(=O)O)CC1CCCO1)C
• InChI: InChI=1S/C18H27N3O4/c1-20(2)9-10-21(13-14-6-5-11-25-14)18(24)15-7-3-4-8-16(15)19-12-17(22)23/h3-4,7-8,14,19H,5-6,9-13H2,1-2H3,(H,22,23)
• InChIKey: VDRRANSJMIWFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(2-{[[2-(dimethylamino)ethyl](tetrahydrofuran-2-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5394661
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4247475
• LogD (pH = 7.4): -1.4489471
• Log P: -1.42136
• 摩尔折射率: 97.482 cm^3
• 极化性: 36.590714 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.54
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 9