N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 525949
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(N(C1CC1)Cc1cc2c([nH]cc2)cc1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H28N4O/c1-22-9-2-10-23(12-11-22)15-20(25)24(18-4-5-18)14-16-3-6-19-17(13-16)7-8-21-19/h3,6-8,13,18,21H,2,4-5,9-12,14-15H2,1H3
• InChIKey: WNVNFJAMVJNOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.408278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5154411
• LogD (pH = 7.4): 0.22526556
• Log P: 1.5044413
• 摩尔折射率: 101.5141 cm^3
• 极化性: 40.463997 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.05
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 5