1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]cycloheptane-1-carboxamide

• ChemBase编号: 548039
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC1(C(=O)N)CCCCCC1
• Canonical SMILES: O=C(NC1(CCCCCC1)C(=O)N)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C21H29N3O2/c1-13-10-14(2)19-17(11-13)16(15(3)23-19)12-18(25)24-21(20(22)26)8-6-4-5-7-9-21/h10-11,23H,4-9,12H2,1-3H3,(H2,22,26)(H,24,25)
• InChIKey: DPKXYSRPNCRYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]cycloheptane-1-carboxamide
• IUPAC传统名: 1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]cycloheptane-1-carboxamide
• 别名: 1-{[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]amino}cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.910991
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4959207
• LogD (pH = 7.4): 3.4959195
• Log P: 3.4959207
• 摩尔折射率: 103.9649 cm^3
• 极化性: 40.927563 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.09
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4