3-{[2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)acetamido]methyl}-4-methylbenzoic acid

• ChemBase编号: 549809
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(c1cc(c(cc1)C)CNC(=O)CN1CCc2c(CC1)ccc(c2)OC)O
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)CC(=O)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-15-3-4-18(22(26)27)11-19(15)13-23-21(25)14-24-9-7-16-5-6-20(28-2)12-17(16)8-10-24/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: KTHUCMKXOBINJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)acetamido]methyl}-4-methylbenzoic acid
• IUPAC传统名: 3-{[2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamido]methyl}-4-methylbenzoic acid
• 别名: 3-({[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)acetyl]amino}methyl)-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.127204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24248716
• LogD (pH = 7.4): 0.03517373
• Log P: 0.2443754
• 摩尔折射率: 108.842 cm^3
• 极化性: 41.26794 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.17
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6