dimethyl({4-[(7-methyl-2-phenyl-1H-indol-3-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine

• ChemBase编号: 849909
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: c1(c([nH]c2c1cccc2C)c1ccccc1)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1c([nH]c2c1cccc2C)c1ccccc1)C
• InChI: InChI=1S/C24H31N3O/c1-18-8-7-11-21-22(24(25-23(18)21)20-9-5-4-6-10-20)16-27-12-13-28-17-19(15-27)14-26(2)3/h4-11,19,25H,12-17H2,1-3H3
• InChIKey: SMFDXQWTNREWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.024961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5123756
• LogD (pH = 7.4): 1.0914088
• Log P: 3.9479823
• 摩尔折射率: 117.3931 cm^3
• 极化性: 48.004116 Å^3
• 极化表面积: 31.5 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: 4.58
• LOG S: -4.86
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 5