3-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase编号: 600350
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1nc2c(n1CCCNC(=O)Nc1cc3c(cc1C)OCCO3)cccc2
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c1-13-11-17-18(27-10-9-26-17)12-15(13)21-19(25)20-7-4-8-24-16-6-3-2-5-14(16)22-23-24/h2-3,5-6,11-12H,4,7-10H2,1H3,(H2,20,21,25)
• InChIKey: GKZBYVNRQXFZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC传统名: 3-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.888483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4410295
• LogD (pH = 7.4): 2.4410334
• Log P: 2.4410336
• 摩尔折射率: 112.6635 cm^3
• 极化性: 39.13683 Å^3
• 极化表面积: 90.3 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: 2.75
• LOG S: -4.23
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5