N-(cyclopropylmethyl)-N-propyl-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide

• ChemBase编号: 564618
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC2CC2)CCC)cc(c2c(c(c(cc2)OC)OC)OC)c1
• Canonical SMILES: CCCN(C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(c(c1OC)OC)OC)CC1CC1
• InChI: InChI=1S/C24H29N5O4/c1-5-10-28(14-16-6-7-16)24(30)18-11-17(12-19(13-18)29-15-25-26-27-29)20-8-9-21(31-2)23(33-4)22(20)32-3/h8-9,11-13,15-16H,5-7,10,14H2,1-4H3
• InChIKey: CYUHUZNWDAJMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-propyl-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-propyl-3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• 别名: N-(cyclopropylmethyl)-2',3',4'-trimethoxy-N-propyl-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1427815
• LogD (pH = 7.4): 3.1427817
• Log P: 3.1427817
• 摩尔折射率: 127.6051 cm^3
• 极化性: 49.15432 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.49
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 5