2-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-5-methoxy-1-methyl-1H-indole

• ChemBase编号: 343544
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-22-18-8-7-17(27-2)13-16(18)14-19(22)21(26)24-10-4-9-23(11-12-24)20(25)15-5-3-6-15/h7-8,13-15H,3-6,9-12H2,1-2H3
• InChIKey: SMRGGWVYFBIKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-5-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-5-methoxy-1-methylindole
• 别名: 2-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-5-methoxy-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7143443
• LogD (pH = 7.4): 1.7143447
• Log P: 1.7143447
• 摩尔折射率: 104.4406 cm^3
• 极化性: 40.812073 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.68
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3