1-[(4-methyl-1,4-oxazepan-6-yl)methyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 331054
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCC1CN(CCOC1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCC1COCCN(C1)C
• InChI: InChI=1S/C20H32N4O3/c1-23-9-7-19(8-10-23)27-18-5-3-17(4-6-18)22-20(25)21-13-16-14-24(2)11-12-26-15-16/h3-6,16,19H,7-15H2,1-2H3,(H2,21,22,25)
• InChIKey: WBYUEZDECVHNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1,4-oxazepan-6-yl)methyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 1-[(4-methyl-1,4-oxazepan-6-yl)methyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.205472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6967645
• LogD (pH = 7.4): -1.1880127
• Log P: 0.8241515
• 摩尔折射率: 108.0597 cm^3
• 极化性: 41.407555 Å^3
• 极化表面积: 66.07 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.56
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5