4-(cyclopropylmethyl)-1-(1-ethyl-1H-indole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 788999
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(CN(C(=O)c2cc3c(n(cc3)CC)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C23H31N3O2/c1-4-24-11-9-18-13-19(7-8-20(18)24)23(28)25-12-10-22(27)26(14-17-5-6-17)21(15-25)16(2)3/h7-9,11,13,16-17,21H,4-6,10,12,14-15H2,1-3H3
• InChIKey: RKSIBYHQNOCRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(1-ethyl-1H-indole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(1-ethyl-1H-indol-5-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2190118
• LogD (pH = 7.4): 3.2190125
• Log P: 3.2190125
• 摩尔折射率: 111.4486 cm^3
• 极化性: 43.82159 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.42
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5