3-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 726769
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C22H25N3O2/c1-27-18-6-4-5-16(13-18)20-9-11-24(20)14-17-15-25(12-10-22(23)26)21-8-3-2-7-19(17)21/h2-8,13,15,20H,9-12,14H2,1H3,(H2,23,26)
• InChIKey: VLYNMXYURDMPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.423197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12962379
• LogD (pH = 7.4): 1.6356148
• Log P: 2.660138
• 摩尔折射率: 106.8325 cm^3
• 极化性: 42.565655 Å^3
• 极化表面积: 60.49 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.48
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 7