1-(4-{2-[benzyl(methyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 464330
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C1(C(=O)N2CCN(C(=O)C)CCC2)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CC(=O)N1CCCN(CC1)C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H31N3O2/c1-20(29)27-13-8-14-28(16-15-27)24(30)25(17-22-11-6-7-12-23(22)18-25)26(2)19-21-9-4-3-5-10-21/h3-7,9-12H,8,13-19H2,1-2H3
• InChIKey: PVFABDYJBRPEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[benzyl(methyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[benzyl(methyl)amino]-1,3-dihydroindene-2-carbonyl}-1,4-diazepan-1-yl)ethanone
• 别名: 2-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-N-benzyl-N-methyl-2-indanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14589265
• LogD (pH = 7.4): 1.6281489
• Log P: 2.507946
• 摩尔折射率: 119.8748 cm^3
• 极化性: 46.35152 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4