2-[4-(propan-2-yloxy)phenyl]-2-(4-propyl-1,4-diazepan-1-yl)acetic acid

• ChemBase编号: 419211
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(C(=O)O)c2ccc(OC(C)C)cc2)CCN(CCC1)CCC
• Canonical SMILES: CCCN1CCCN(CC1)C(c1ccc(cc1)OC(C)C)C(=O)O
• InChI: InChI=1S/C19H30N2O3/c1-4-10-20-11-5-12-21(14-13-20)18(19(22)23)16-6-8-17(9-7-16)24-15(2)3/h6-9,15,18H,4-5,10-14H2,1-3H3,(H,22,23)
• InChIKey: WZQWNACVBDKWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(propan-2-yloxy)phenyl]-2-(4-propyl-1,4-diazepan-1-yl)acetic acid
• IUPAC传统名: (4-isopropoxyphenyl)(4-propyl-1,4-diazepan-1-yl)acetic acid
• 别名: (4-isopropoxyphenyl)(4-propyl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5650582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.038204927
• LogD (pH = 7.4): 0.26913887
• Log P: 0.26731822
• 摩尔折射率: 96.2493 cm^3
• 极化性: 37.77268 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.95
• LOG S: -5.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7