1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-(2-hydroxyphenoxy)ethan-1-one

• ChemBase编号: 452665
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(CN(C(=O)COc2c(O)cccc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)COc1ccccc1O)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)17-13-22(11-5-10-21(17)12-16-8-9-16)20(24)14-25-19-7-4-3-6-18(19)23/h3-4,6-7,15-17,23H,5,8-14H2,1-2H3
• InChIKey: GAYCETUNZMWJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-(2-hydroxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-(2-hydroxyphenoxy)ethanone
• 别名: 2-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethoxy}phenol

理论计算性质

JChem

• Acid pKa: 10.070763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7636577
• LogD (pH = 7.4): 0.51828474
• Log P: 2.1676052
• 摩尔折射率: 98.4742 cm^3
• 极化性: 38.66895 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6