3-(1H-1,2,3-benzotriazol-5-yl)-1-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)urea

• ChemBase编号: 554696
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NC1c2c(OC(C1)(C)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2NC(=O)Nc1ccc2c(c1)nn[nH]2)(C)C
• InChI: InChI=1S/C19H21N5O3/c1-19(2)10-16(13-6-5-12(26-3)9-17(13)27-19)21-18(25)20-11-4-7-14-15(8-11)23-24-22-14/h4-9,16H,10H2,1-3H3,(H2,20,21,25)(H,22,23,24)
• InChIKey: QVLOWWFAOSWULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)urea
• IUPAC传统名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)urea
• 别名: N-1H-1,2,3-benzotriazol-5-yl-N'-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)urea

理论计算性质

JChem

• Acid pKa: 8.607554
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.483272
• LogD (pH = 7.4): 2.4581373
• Log P: 2.4836073
• 摩尔折射率: 101.6571 cm^3
• 极化性: 39.20764 Å^3
• 极化表面积: 101.16 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: 3
• Log P: 2.99
• LOG S: -4.43
• 极化表面积: 101.16 Å^2
• 可自由旋转的化学键: 3