N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 565769
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H27N3O4/c23-19(20-15-4-5-17-18(12-15)26-11-10-25-17)22-8-3-9-24-16(14-22)13-21-6-1-2-7-21/h4-5,12,16H,1-3,6-11,13-14H2,(H,20,23)
• InChIKey: TZYMPCPPWDHTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5460205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.818237
• LogD (pH = 7.4): -0.09616804
• Log P: 1.1635636
• 摩尔折射率: 99.5187 cm^3
• 极化性: 38.01203 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3