dimethyl({[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-yl]methyl})amine

• ChemBase编号: 696348
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-13-8-14(2)18-17(9-13)15(3)19(21-18)20(24)23-6-7-25-12-16(11-23)10-22(4)5/h8-9,16,21H,6-7,10-12H2,1-5H3
• InChIKey: DVIOBJLJOZWDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-{4-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1,4-oxazepan-6-yl}methanamine

理论计算性质

JChem

• Acid pKa: 14.053511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61184907
• LogD (pH = 7.4): 0.86686146
• Log P: 2.6841955
• 摩尔折射率: 102.6684 cm^3
• 极化性: 39.89532 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 1.08
• LOG S: -2.63
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3