N-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl}methyl)azetidine-3-carboxamide

• ChemBase编号: 671513
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)CC(CNC(=O)C2CNC2)CC1
• Canonical SMILES: O=C(C1CNC1)NCC1CCN(C1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H27N3O3/c1-13-6-17-18(25-5-4-24-17)7-15(13)12-22-3-2-14(11-22)8-21-19(23)16-9-20-10-16/h6-7,14,16,20H,2-5,8-12H2,1H3,(H,21,23)
• InChIKey: SKIBREGDOWXMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl}methyl)azetidine-3-carboxamide
• IUPAC传统名: N-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl}methyl)azetidine-3-carboxamide
• 别名: N-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl}methyl)azetidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.364115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5411344
• LogD (pH = 7.4): -2.6274977
• Log P: 0.5550652
• 摩尔折射率: 96.4647 cm^3
• 极化性: 37.619625 Å^3
• 极化表面积: 62.83 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: 0.37
• LOG S: -2.04
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5