3,5-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepane-1-carbonyl]-1H-indole

• ChemBase编号: 661919
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H27N3O3/c1-14-6-7-17-16(13-14)15(2)19(22-17)21(26)24-9-4-8-23(10-11-24)20(25)18-5-3-12-27-18/h6-7,13,18,22H,3-5,8-12H2,1-2H3
• InChIKey: JWYVTZCYQNWPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepane-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepane-1-carbonyl]-1H-indole
• 别名: 3,5-dimethyl-2-{[4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.746915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.89445
• LogD (pH = 7.4): 1.8944498
• Log P: 1.89445
• 摩尔折射率: 104.9026 cm^3
• 极化性: 40.754333 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.43
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2