1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 554711
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COCC2OCCC2)CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)COCC1CCCO1
• InChI: InChI=1S/C19H28N2O3/c1-16-6-2-3-8-18(16)20-9-5-10-21(12-11-20)19(22)15-23-14-17-7-4-13-24-17/h2-3,6,8,17H,4-5,7,9-15H2,1H3
• InChIKey: LECSPPISPKCQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 1-(2-methylphenyl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.807001
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8462486
• LogD (pH = 7.4): 1.9713001
• Log P: 1.9731522
• 摩尔折射率: 95.4226 cm^3
• 极化性: 36.469627 Å^3
• 极化表面积: 42.01 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.21
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5