2-(2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 738418
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(c(c(c2c1cccc2)CN1CCN(c2c(cncc2)C)CCC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C23H29N5O/c1-17-14-25-9-8-21(17)27-11-5-10-26(12-13-27)15-20-18(2)28(16-23(24)29)22-7-4-3-6-19(20)22/h3-4,6-9,14H,5,10-13,15-16H2,1-2H3,(H2,24,29)
• InChIKey: KUQJTPVFXUDDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.274395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0062246
• LogD (pH = 7.4): -0.3861241
• Log P: 2.201631
• 摩尔折射率: 117.9387 cm^3
• 极化性: 45.64903 Å^3
• 极化表面积: 67.39 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: 2.98
• LOG S: -4.6
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5