4-(cyclopropylmethyl)-1-[3-(2-methoxyphenyl)propanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 725025
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(CN(C(=O)CCc2c(OC)cccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C22H32N2O3/c1-16(2)19-15-23(13-12-22(26)24(19)14-17-8-9-17)21(25)11-10-18-6-4-5-7-20(18)27-3/h4-7,16-17,19H,8-15H2,1-3H3
• InChIKey: HGWABFCDCJKSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[3-(2-methoxyphenyl)propanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(2-methoxyphenyl)propanoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(2-methoxyphenyl)propanoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8068285
• LogD (pH = 7.4): 2.8068292
• Log P: 2.8068292
• 摩尔折射率: 105.8324 cm^3
• 极化性: 41.427147 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7