4-(cyclopropylmethyl)-1-(3-methylbenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 452686
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)CCN(C(=O)c2cc(ccc2)C)CC1)CC1CC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C17H22N2O2/c1-13-3-2-4-15(11-13)17(21)18-8-7-16(20)19(10-9-18)12-14-5-6-14/h2-4,11,14H,5-10,12H2,1H3
• InChIKey: YCGFELQRGIVSRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(3-methylbenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(3-methylbenzoyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(3-methylbenzoyl)-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): 1.7491173
• LogD (pH = 7.4): 1.7491175
• Log P: 1.7491175
• 摩尔折射率: 82.3436 cm^3
• 极化性: 31.25 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3