2-methoxy-1-{4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 632501
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H29N3O3/c1-14-6-7-15(2)21-20(14)17(16(3)22-21)12-18(25)23-8-5-9-24(11-10-23)19(26)13-27-4/h6-7,22H,5,8-13H2,1-4H3
• InChIKey: ZNTQMLTUKQNVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4-diazepan-1-yl}ethanone
• 别名: 3-{2-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5364218
• LogD (pH = 7.4): 1.5364218
• Log P: 1.5364218
• 摩尔折射率: 106.9399 cm^3
• 极化性: 41.61108 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4